LMucko/crystallography-open-database huggingface dataset:
Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic properties (Co0.8 Zn0.2 Fe2-x Lax O4)
Taju Ahmed; To be published in Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic properties (Co0.8 Zn0.2 Fe2-x Lax O4)  () –; doi:

data_3000413
_publ_section_title
;
 Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic
 properties (Co0.8 Zn0.2 Fe2-x Lax O4)
;
_journal_name_full
'To be published in Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic properties (Co0.8 Zn0.2 Fe2-x Lax O4)'
_chemical_formula_sum            'Co0.8 Fe1.95 La0.05 O4 Zn0.2'
_chemical_name_common            '(Zn0.2 Fe0.8) [Co0.8 La0.05 Fe1.15] O4'
_chemical_name_mineral           'Lanthanum doped cobalt-zinc ferrite'
_chemical_name_systematic        '(Zn0.2 Fe0.8) [Co0.8 La0.05 Fe1.15] O4'
_space_group_name_Hall           'F 4d 2 3 -1d'
_space_group_name_H-M_alt        'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.3314
_cell_length_b                   8.3314
_cell_length_c                   8.3314
_cell_volume                     578.301
_refine_ls_goodness_of_fit_all   0.1492842
_refine_ls_R_factor_all          0.006981387
_refine_ls_wR_factor_all         0.0090030795
_cod_database_code               3000413
_cod_hold_until_date             2024-02-12
Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic properties (Co0.8 Zn0.2 Fe2-x Lax O4)
Taju Ahmed; To be published in Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic properties (Co0.8 Zn0.2 Fe2-x Lax O4)  () –; doi:

data_3000414
_publ_section_title
;
 Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic
 properties (Co0.8 Zn0.2 Fe2-x Lax O4)
;
_journal_name_full
'To be published in Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic properties (Co0.8 Zn0.2 Fe2-x Lax O4)'
_chemical_formula_sum            'Co0.8 Fe1.9 La0.1 O4 Zn0.2'
_chemical_name_common            '(Zn0.2 Fe0.8) [Co0.8 La0.1 Fe1.1] O4'
_chemical_name_mineral           'Lanthanum doped cobalt-zinc ferrite'
_chemical_name_systematic        '(Zn0.2 Fe0.8) [Co0.8 La0.1 Fe1.1] O4'
_space_group_name_Hall           'F 4d 2 3 -1d'
_space_group_name_H-M_alt        'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.3214
_cell_length_b                   8.3214
_cell_length_c                   8.3214
_cell_volume                     576.221
_refine_ls_goodness_of_fit_all   0.14928165
_refine_ls_R_factor_all          0.0069434796
_refine_ls_wR_factor_all         0.008962945
_cod_database_code               3000414
_cod_hold_until_date             2024-02-12
Electrocatalytic H2 evolution using binuclear cobalt complexes as catalysts
To, Tung H.; Tran, Dang B.; Thi Thu Ha, Vu; Tran, Phong D.; RSC Advances 12 (2022) 26428–26434; doi:10.1039/D2RA05109E

data_7245505
_publ_section_title
;
 Electrocatalytic H2 evolution using binuclear cobalt complexes as
 catalysts
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              26428
_journal_page_last               26434
_journal_paper_doi               10.1039/D2RA05109E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'Fe4.48 H2 Mg1.08 Mn1.44 O24 Si8'
_chemical_name_systematic
;
Manganese Iron Magnesium Silicon Oxide Hydroxide 
(1.44/4.48/1.08/8/22/2)
;
_space_group_IT_number           58
_space_group_name_Hall           '-P 2n 2n'
_space_group_name_H-M_alt        'P n m n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_H-M   'P n m n'
_audit_update_record
;
2018-02-27 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.101
_cell_length_b                   17.99
_cell_length_c                   5.259
_cell_volume                     861.040
_refine_ls_R_factor_all          0.073
_cod_data_source_file            d2ra05109e2.cif
_cod_data_source_block           168845-ICSD
_cod_original_cell_volume        861.04
_cod_original_formula_sum        'H2 Fe4.48 Mg1.08 Mn1.44 O24 Si8'
_cod_database_code               7245505
Formation of new crystalline qtz-[Zn(mIm)2] polymorph from amorphous ZIF-8
Thorne, Michael Francis; Castillo Blas, Celia; McHugh, Lauren Nicole; Bumstead, Alice M.; Robertson, Georgina; Sapnik, Adam; Coates, Chloe Simone; Sayed, Farheen N.; Grey, Clare P.; Keen, David A.; Etter, Martin; da Silva, Ivan; Užarević, Krunoslav; Bennett, Thomas Douglas; Chemical Communications  (2022) –; doi:10.1039/D2CC04241J

data_7130782
_publ_section_title
;
 Formation of new crystalline qtz-[Zn(mIm)2] polymorph from amorphous
 ZIF-8
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04241J
_journal_year                    2022
_chemical_formula_moiety         'C192 H240 N96 Zn24'
_chemical_formula_sum            'C192 H240 N96 Zn24'
_chemical_formula_weight         5461.95
_chemical_name_common            'qtz ZIF-8'
_chemical_name_mineral           qtz
_chemical_name_systematic        'qtz [Zn(mIm)2]'
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      178
_symmetry_space_group_name_H-M   'P 61 2 2'
_audit_creation_date             2022-02-02
_audit_creation_method           'Materials Studio'
_audit_update_record
;
2022-02-02 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            12
_cell_length_a                   17.3621
_cell_length_b                   17.3621
_cell_length_c                   24.0711
_cell_measurement_temperature    298
_cell_volume                     6283.926
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'I11, at Diamond synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82697
_diffrn_source                   synchrotron
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.44330
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method 'Thermal heating under argon atmosphere'
_pd_spec_mounting                'borosilicate capillary 0.5mm'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_cod_data_source_file            d2cc04241j2.cif
_cod_data_source_block           ZIF-8_qtz_i-11_Celia
_cod_original_cell_volume        6283.93
_cod_original_sg_symbol_H-M      P6122
_cod_database_code               7130782
HSIL-Based Synthesis of Ultracrystalline K,Na-JBW, a Zeolite Exhibiting Exceptional Framework Ordering and Flexibility
Asselman, K.; Radhakrishnan, S.; Pellens, N.; Vinod Chandran, C.; Houlleberghs, M.; Xu, Y.; Martens, J. A.; Breynaert, E.; Chemistry of Materials 34 (2022) 7159–; doi:

data_4004079
_publ_section_title
;
 HSIL-Based Synthesis of Ultracrystalline K,Na-JBW, a Zeolite Exhibiting
 Exceptional Framework Ordering and Flexibility
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7159
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Al3 K Na2 O12 Si3'
_chemical_name_common            JBW_dehydrated
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                89.8480(16)
_cell_angle_beta                 93.6133(9)
_cell_angle_gamma                89.9481(16)
_cell_formula_units_Z            2
_cell_length_a                   7.94578(12)
_cell_length_b                   5.16870(7)
_cell_length_c                   15.1654(2)
_cell_volume                     621.593(15)
_cod_data_source_file            JBW_dehydrated.cif
_cod_data_source_block           JBW_dehydrated
_cod_original_cell_volume        621.591416
_cod_original_formula_sum        KNa2Si3Al3O12
_cod_database_code               4004079
HSIL-Based Synthesis of Ultracrystalline K,Na-JBW, a Zeolite Exhibiting Exceptional Framework Ordering and Flexibility
Asselman, K.; Radhakrishnan, S.; Pellens, N.; Vinod Chandran, C.; Houlleberghs, M.; Xu, Y.; Martens, J. A.; Breynaert, E.; Chemistry of Materials 34 (2022) 7159–; doi:

data_4004080
_publ_section_title
;
 HSIL-Based Synthesis of Ultracrystalline K,Na-JBW, a Zeolite Exhibiting
 Exceptional Framework Ordering and Flexibility
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7159
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Al3 K Na2 O12 Si3'
_chemical_name_common            JBW_hydrated
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1422(1)
_cell_length_b                   8.125613(64)
_cell_length_c                   5.176215(36)
_cell_volume                     636.880(8)
_cod_data_source_file            JBW_hydrated.cif
_cod_data_source_block           JBW_hydrated
_cod_original_formula_sum        KNa2Si3Al3O12H2O
_cod_database_code               4004080
Doriana Vinci; To be published  () –; doi:

data_3000416
_journal_name_full               'To be published'
_chemical_formula_sum            'C5 H14 Cl4 N2 O Pt'
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.302(2)
_cell_angle_gamma                90
_cell_length_a                   6.0583(2)
_cell_length_b                   12.1949(4)
_cell_length_c                   17.7364(5)
_cell_measurement_temperature    293
_cell_volume                     1299.74(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.0292
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_all         0.0435
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0309
_cod_database_code               3000416
_cod_hold_until_date             2023-03-17
Toms Rekis; To be published  () –; doi:

data_3000417
_journal_name_full               'To be published'
_chemical_formula_sum            'C13 H17 B N6'
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.4652(16)
_cell_angle_gamma                90
_cell_length_a                   8.94470(10)
_cell_length_b                   10.3069(2)
_cell_length_c                   17.2111(4)
_cell_measurement_temperature    100
_cell_volume                     1573.28(5)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0755
_cod_database_code               3000417
_cod_hold_until_date             2023-09-20
Toms Rekis; To be published  () –; doi:

data_3000418
_journal_name_full               'To be published'
_chemical_formula_sum            'C12 H17 B N6 Si'
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.490(2)
_cell_angle_gamma                90
_cell_length_a                   9.0883(2)
_cell_length_b                   10.6670(3)
_cell_length_c                   17.2557(4)
_cell_measurement_temperature    100
_cell_volume                     1665.18(7)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1292
_cod_database_code               3000418
_cod_hold_until_date             2023-09-20
In Situ X-ray Diffraction Studies on the Production Process of Molybdenum
Keilholz, Simon; Kohlmann, Holger; Uhlenhut, Henning; Gabke, Andrea; García-Schollenbruch, Marleny; Inorganic Chemistry 61 (2022) 10126–10132; doi:10.1021/acs.inorgchem.2c01226

data_4350817
_publ_section_title
;
 In Situ X-ray Diffraction Studies on the Production Process of Molybdenum
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10126
_journal_page_last               10132
_journal_paper_doi               10.1021/acs.inorgchem.2c01226
_journal_volume                  61
_journal_year                    2022
_chemical_formula_sum            'H0.36 Mo O3'
_chemical_formula_weight         144.30
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8854(3)
_cell_length_b                   14.0556(9)
_cell_length_c                   3.73791(17)
_cell_measurement_temperature    300
_cell_volume                     204.13(2)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
   'Rigaku SmartLab'
;
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    4.707
_pd_proc_ls_prof_R_factor        0.0072
_pd_proc_ls_prof_wR_expected     0.0040
_pd_proc_ls_prof_wR_factor       0.0108
_refine_ls_goodness_of_fit_all   2.69
_refine_ls_R_I_factor            0.00624
_refine_ls_shift/su_max          0.01
_cod_data_source_file            HxMoO3_20220316_SK.cif
_cod_data_source_block           ?
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'H0.36 Mo1 O3'
_cod_database_code               4350817
A facile novel synthesis of AgCuO2 delafossite nanoparticles and evaluation of their antibacterial activity
Amira. T. Mohamed; M.M.Arman.; Ebtesam.E.Ateia.; Personal communication to COD  (2022) –; doi:

data_3000419
_publ_section_title
;
 A facile novel synthesis of AgCuO2 delafossite nanoparticles and
 evaluation of their antibacterial activity
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2022
_chemical_formula_sum            'Ag Cu O2'
_chemical_name_common            AgCuO2
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            2
_cell_length_a                   3.039000
_cell_length_b                   3.039000
_cell_length_c                   12.395000
_cell_volume                     99.138
_cod_data_source_file            AgCuO2H.cif
_cod_data_source_block           AgCuO2H
_cod_depositor_comments
;Releasing structure 3000419 into public domain as personal
 communication to COD.
;
_cod_original_formula_sum        'Ag1 Cu1 O2'
_cod_database_code               3000419
_original_cell_volume            99.137643
A facile novel synthesis of AgCuO2 delafossite nanoparticles and evaluation of their antibacterial activity
Amira. T. Mohamed; M.M.Arman; Ebtesam.E.Ateia.; Personal communication to COD  (2022) –; doi:

data_3000420
_publ_section_title
;
 A facile novel synthesis of AgCuO2 delafossite nanoparticles and
 evaluation of their antibacterial activity
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2022
_chemical_formula_sum            'Ag Cu O2'
_chemical_name_common            AgCuO2
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            2
_cell_length_a                   3.039101
_cell_length_b                   3.039101
_cell_length_c                   18.590000
_cell_volume                     148.696
_cod_data_source_file            AgCuO2R.cif
_cod_data_source_block           AgCuO2H
_cod_depositor_comments
;Releasing structure 3000420 into public domain as personal
 communication to COD.
;
_cod_original_cell_volume        148.696333
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ag1 Cu1 O2'
_cod_database_code               3000420
Complex Ions in Ammonium Hexafluorohafnate: Crystal Structure and Internal Dynamics
Kavun, V. Ya.; Gerasimenko, A. V.; Sergienko, V. I.; Davidovich, R. L.; Antokhina, T. F.; Russian Journal of Coordination Chemistry 28 (2002) 630–635; doi:10.1023/A:1020086932004

data_1567865
_publ_section_title
;
 Complex Ions in Ammonium Hexafluorohafnate: Crystal Structure and
 Internal Dynamics
;
_journal_issue                   9
_journal_name_full               'Russian Journal of Coordination Chemistry'
_journal_page_first              630
_journal_page_last               635
_journal_paper_doi               10.1023/A:1020086932004
_journal_volume                  28
_journal_year                    2002
_chemical_formula_moiety         '2(H4 N), F6 Hf'
_chemical_formula_sum            'F6 H8 Hf N2'
_chemical_formula_weight         328.57
_chemical_name_systematic
;
Ammonium uhexafluorohafnate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'manually at INEOS RAS'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3902(7)
_cell_length_b                   7.6850(4)
_cell_length_c                   11.6731(6)
_cell_volume                     1201.21(11)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_exptl_crystal_density_diffrn    3.636
_exptl_crystal_F_000             1184
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_ref         0.071
_cod_data_source_file            R40old.cif
_cod_data_source_block           compound_R40old
_cod_original_cell_volume        1201.2(1)
_cod_original_formula_sum        'H8 F6 N2 Hf'
_cod_database_code               1567865
Synthesis and Structure of Tin(II) Hexafluorozirconate
Gerasimenko, A. V.; Merkulov, E. B.; Tkachenko, I. A.; Kavun, V. Ya.; Goncharuk, V. K.; Sergienko, V. I.; Russian Journal of Coordination Chemistry 28 (2002) 839–842; doi:10.1023/A:1021678111246

data_1567866
_publ_section_title
;
 Synthesis and Structure of Tin(II) Hexafluorozirconate
;
_journal_issue                   12
_journal_name_full               'Russian Journal of Coordination Chemistry'
_journal_page_first              839
_journal_page_last               842
_journal_paper_doi               10.1023/A:1021678111246
_journal_volume                  28
_journal_year                    2002
_chemical_formula_moiety         'F6 Sn Zr'
_chemical_formula_sum            'F6 Sn Zr'
_chemical_formula_weight         323.91
_chemical_name_systematic
;
Tin(II) hexafluorozirconate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_method           'manually at INEOS RAS'
_cell_angle_alpha                90
_cell_angle_beta                 114.239(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6119(5)
_cell_length_b                   5.2503(5)
_cell_length_c                   6.9929(6)
_cell_volume                     221.35(3)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_exptl_crystal_density_diffrn    4.860
_exptl_crystal_F_000             288
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_ref         0.098
_cod_data_source_file            R41old.cif
_cod_data_source_block           compound_R41old
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1567866
Highly efficient sorption and luminescence sensing of oxoanionic species by 8-connected alkyl-amino functionalized Zr4+ MOFs
Pournara, Anastasia; Evangelou, Dimitrios; Roukounaki, Christina; Andreou, Evangelos K.; Armatas, Gerasimos S.; Lazarides, Theodore; Manos, Manolis J.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02848D

data_7711586
_publ_section_title
;
 Highly efficient sorption and luminescence sensing of oxoanionic species
 by 8-connected alkyl-amino functionalized Zr4+ MOFs
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02848D
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C12 H12 Cr0.50 N O9 Zr1.50), 4(O)'
_chemical_formula_sum            'C24 H24 Cr N2 O22 Zr3'
_chemical_formula_weight         1018.11
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_update_record
;
2022-08-29 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.65(2)
_cell_length_b                   14.65(2)
_cell_length_c                   20.72(3)
_cell_volume                     4447(11)
_computing_cell_refinement       'TOPAS V.6, BRUKER'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'TOPAS V.6, BRUKER'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BRUKER D2 PHASER'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    8.222
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2008
_cod_data_source_file            d2dt02848d2.cif
_cod_data_source_block           BUTCHROMATE
_cod_original_cell_volume        4447(14)
_cod_database_code               7711586