#------------------------------------------------------------------------------ #$Date: 2021-10-20 09:22:15 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270051 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565024.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1565024 loop_ _publ_author_name 'Yamamoto, H.' 'Sakakura, T.' 'Jeschke, H.O.' 'Kabeya, N.' 'Hayashi, K.' 'Ishikawa, Y.' 'Fujii, Y.' 'Kishimoto, S.' 'Sagayama, H.' 'Shigematsu, K.' 'Azuma, M.' 'Ochiai, A.' 'Noda, Y.' 'Kimura, H.' _publ_section_title ; Quantum spin fluctuations and hydrogen bond network in the antiferromagnetic natural mineral henmilite ; _journal_name_full 'Physical Review Materials' _journal_page_first 104405-1 _journal_page_last 104405-8 _journal_paper_doi 10.1103/PhysRevMaterials.5.104405 _journal_volume 5 _journal_year 2021 _chemical_formula_sum 'B2 Ca2 Cu H12 O12' _chemical_name_common Ca2Cu(OH)4[B(OH)4]2 _chemical_name_mineral henmilite _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 109.68(2) _cell_angle_beta 91.516(17) _cell_angle_gamma 83.710(19) _cell_formula_units_Z 2 _cell_length_a 11.538(2) _cell_length_b 7.989(3) _cell_length_c 5.6504(13) _cell_volume 487.4(2) _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 298 _cod_data_source_file henmilite.cif _cod_data_source_block henmilite _cod_original_cell_volume 487.431740 _cod_original_formula_sum 'Ca2 Cu B2 O12 H12' _cod_database_code 1565024 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Cu1 1.0 0.251788(4) -0.001369(6) 0.504840(9) Uani 0.010581(14) Cu Ca1 1.0 0.496140(7) 0.758089(11) 0.279826(15) Uani 0.009949(17) Ca Ca2 1.0 0.004036(7) 0.239999(11) 0.731612(15) Uani 0.009978(17) Ca B1 1.0 0.10989(4) 0.59223(6) 0.74874(9) Uani 0.01001(8) B B2 1.0 0.38913(4) 0.40622(6) 0.24391(9) Uani 0.01006(8) B O1 1.0 0.33026(3) 0.92969(5) 0.17838(7) Uani 0.01339(7) O O2 1.0 0.17054(3) 0.06534(6) 0.82662(8) Uani 0.01652(9) O O3 1.0 0.40476(3) 0.98202(5) 0.65244(7) Uani 0.01251(6) O O4 1.0 0.09817(3) 0.01985(5) 0.36335(7) Uani 0.01211(6) O O5 1.0 0.12442(3) 0.70483(4) 0.59217(7) Uani 0.01249(6) O O6 1.0 0.37114(3) 0.28686(5) 0.38708(7) Uani 0.01255(6) O O7 1.0 0.17449(3) 0.65317(5) 0.98296(7) Uani 0.01336(6) O O8 1.0 0.32695(3) 0.36092(5) 0.00317(7) Uani 0.01312(7) O O9 1.0 0.48794(3) 0.60000(6) 0.82753(7) Uani 0.01364(7) O O10 1.0 0.01331(3) 0.39802(6) 0.17637(7) Uani 0.01391(7) O O11 1.0 0.14361(3) 0.40352(4) 0.59938(7) Uani 0.01232(6) O O12 1.0 0.35587(3) 0.59270(4) 0.40446(7) Uani 0.01264(6) O H1 1.0 0.2872(9) 0.8601(12) 0.0880(18) Uiso 0.0423(12) H H2 1.0 0.2178(9) 0.0512(12) 0.9365(18) Uiso 0.0423(12) H H3 1.0 0.3940(16) 0.964(2) 0.792(3) Uiso 0.0423(12) H H4 1.0 0.1090(16) 0.039(2) 0.227(3) Uiso 0.0423(12) H H5 1.0 0.1273(15) 0.812(2) 0.684(3) Uiso 0.0423(12) H H6 1.0 0.3701(15) 0.185(2) 0.296(3) Uiso 0.0423(12) H H7 1.0 0.2257(8) 0.5808(14) 0.9937(16) Uiso 0.0423(12) H H8 1.0 0.2750(8) 0.3030(13) 0.9794(18) Uiso 0.0423(12) H H9 1.0 0.4458(17) 0.615(2) 0.709(4) Uiso 0.0423(12) H H10 1.0 0.0553(17) 0.386(2) 0.295(4) Uiso 0.0423(12) H H11 1.0 0.2092(19) 0.362(3) 0.556(3) Uiso 0.0423(12) H H12 1.0 0.2894(19) 0.633(3) 0.442(3) Uiso 0.0423(12) H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.00874(2) 0.01056(2) 0.01219(2) -0.000957(15) 0.000989(14) 0.003440(16) Ca1 0.00954(2) 0.00998(3) 0.01002(3) -0.000783(18) 0.000257(18) 0.003009(19) Ca2 0.00955(2) 0.01040(3) 0.00965(3) -0.001018(18) 0.000061(18) 0.002927(19) B1 0.01010(12) 0.01001(12) 0.00985(12) -0.00116(10) -0.00073(10) 0.00326(10) B2 0.01013(12) 0.01007(13) 0.01009(13) -0.00111(10) -0.00035(10) 0.00353(10) O1 0.01225(9) 0.01388(11) 0.01380(11) -0.00093(8) 0.00053(8) 0.00440(9) O2 0.01377(11) 0.02166(15) 0.01469(12) 0.00353(10) 0.00222(9) 0.00834(11) O3 0.01085(8) 0.01313(10) 0.01303(10) -0.00197(7) 0.00007(7) 0.00350(8) O4 0.01037(8) 0.01242(9) 0.01283(10) -0.00143(7) 0.00073(7) 0.00317(8) O5 0.01534(10) 0.01118(9) 0.01214(10) -0.00198(8) -0.00079(8) 0.00532(8) O6 0.01585(10) 0.01066(9) 0.01220(9) -0.00178(8) 0.00003(8) 0.00509(7) O7 0.01397(10) 0.01280(10) 0.01198(10) -0.00091(8) -0.00405(8) 0.00288(8) O8 0.01352(9) 0.01409(10) 0.01208(10) -0.00370(8) -0.00358(7) 0.00440(8) O9 0.00957(8) 0.02003(13) 0.01179(10) -0.00111(8) 0.00011(7) 0.00609(9) O10 0.00978(8) 0.02064(13) 0.01121(10) -0.00122(8) 0.00005(7) 0.00536(9) O11 0.01242(9) 0.00920(8) 0.01417(10) -0.00123(7) 0.00022(8) 0.00234(7) O12 0.01282(9) 0.00920(8) 0.01448(11) -0.00132(7) 0.00093(8) 0.00202(8)