LMucko/crystallography-open-database huggingface dataset:
Crystal structure of La2 Sr3 (B O3)4
Mamedov, Kh.S.; Abdullaev, G.K.; Amirov, S.T.; Kristallografiya 18 (1973) 1075–1077; doi:

data_1511758
_publ_section_title
;
 Crystal structure of La2 Sr3 (B O3)4
;
_journal_name_full               Kristallografiya
_journal_page_first              1075
_journal_page_last               1077
_journal_volume                  18
_journal_year                    1973
_chemical_formula_sum            'B4 La2 O12 Sr3'
_chemical_name_systematic        'La2 Sr3 (B O3)4'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.78
_cell_length_b                   16.54
_cell_length_c                   7.42
_cell_volume                     1077.541
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            boron4-x_97.cif
_cod_data_source_block           B4La2O12Sr3
_cod_original_sg_symbol_Hall     'P 2c -2n (y,z,x)'
_cod_database_code               1511758
La2Rh5B4, Eu2Rh5B4 und Eu3Rh4/8B6 Lanthanoid-Rhodiumboride aus der homologen Reihe AnRh3n-1B2n
Jung, W.; Journal of the Less-Common Metals 161 (1990) 375–384; doi:10.1016/0022-5088(90)90050-T

data_1511759
_publ_section_title
;
 La2Rh5B4, Eu2Rh5B4 und Eu3Rh4/8B6 Lanthanoid-Rhodiumboride aus der
 homologen Reihe AnRh3n-1B2n
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              375
_journal_page_last               384
_journal_paper_doi               10.1016/0022-5088(90)90050-T
_journal_volume                  161
_journal_year                    1990
_chemical_formula_sum            'B4 La2 Rh5'
_chemical_name_systematic        'La2 Rh5 B4'
_space_group_IT_number           69
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.515
_cell_length_b                   9.964
_cell_length_c                   11.343
_cell_volume                     623.314
_citation_journal_id_ASTM        JCOMAH
_cod_data_source_file            boron4-x_98.cif
_cod_data_source_block           B4La2Rh5
_cod_original_cell_volume        623.3144
_cod_database_code               1511759
Crystal Structure and EPR Spectrum of Bispyridinium Bis(citrato)chromium(III) Tetrahydrate
Miguel Quirós; David M. L. Goodgame; David J. Williams; Polyhedron 11 (1992) 1343–1348; doi:10.1016/S0277-5387(00)83364-1

data_1511760
_publ_section_title
;
 Crystal Structure and EPR Spectrum of Bispyridinium
 Bis(citrato)chromium(III) Tetrahydrate
;
_journal_name_full               Polyhedron
_journal_page_first              1343
_journal_page_last               1348
_journal_paper_doi               10.1016/S0277-5387(00)83364-1
_journal_volume                  11
_journal_year                    1992
_chemical_formula_sum            'C22 H31 Cr N2 O18'
_chemical_formula_weight         663.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.01(2)
_cell_angle_beta                 69.81(2)
_cell_angle_gamma                72.60(1)
_cell_formula_units_Z            1
_cell_length_a                   7.584(1)
_cell_length_b                   10.070(2)
_cell_length_c                   10.389(2)
_cell_measurement_temperature    293(2)
_cell_volume                     708.5(2)
_diffrn_measurement_device_type  'Nicolet R3m'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1913
_diffrn_reflns_theta_max         58.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    4.1
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellowish-gray
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1789
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+0.002(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.038
_reflns_number_gt                1789
_reflns_number_total             1913
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            citrato.cif
_cod_data_source_block           crcitrato
_cod_database_code               1511760
Crystal Structure, Raman and 57Fe Mössbauer Spectra of the FeII Complex of Iso-orotic Acid
Enrique J. Baran; Roberto C. Mercader; Francisco Hueso-Ureña; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Polyhedron 15 (1996) 1717–1721; doi:10.1016/0277-5387(95)00402-5

data_1511761
_publ_section_title
;
 Crystal Structure, Raman and 57Fe M\"ossbauer Spectra of the FeII Complex
 of Iso-orotic Acid
;
_journal_name_full               Polyhedron
_journal_page_first              1717
_journal_page_last               1721
_journal_paper_doi               10.1016/0277-5387(95)00402-5
_journal_volume                  15
_journal_year                    1996
_chemical_formula_sum            'C10 H14 Fe N4 O12'
_chemical_formula_weight         438.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.65(5)
_cell_angle_beta                 88.96(4)
_cell_angle_gamma                84.65(9)
_cell_formula_units_Z            1
_cell_length_a                   5.036(4)
_cell_length_b                   9.626(10)
_cell_length_c                   8.128(4)
_cell_measurement_temperature    292(2)
_cell_volume                     378.3(5)
_diffrn_measurement_device_type  'Nicolet Siemens P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2796
_diffrn_reflns_theta_max         30.00
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.32
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.58
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1646
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+0.005(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                1646
_reflns_number_total             2102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            feorot.cif
_cod_data_source_block           feorot
_cod_database_code               1511761
Synthesis and Characterization of a Novel Copper(II)-Cytosine Complex: Tetrakis(cytosine)copper(II) Chloride Bis(dimethylacetamide) Solvate
Antonio Panfil; Ángel Terrón; Juan J. Fiol; Miguel Quirós; Polyhedron 13 (1994) 2513–2518; doi:10.1016/S0277-5387(00)83092-2

data_1511762
_publ_section_title
;
 Synthesis and Characterization of a Novel Copper(II)-Cytosine Complex:
 Tetrakis(cytosine)copper(II) Chloride Bis(dimethylacetamide) Solvate
;
_journal_name_full               Polyhedron
_journal_page_first              2513
_journal_page_last               2518
_journal_paper_doi               10.1016/S0277-5387(00)83092-2
_journal_volume                  13
_journal_year                    1994
_chemical_formula_sum            'C24 H38 Cl2 Cu N14 O6'
_chemical_formula_weight         753.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.298(2)
_cell_length_b                   16.376(3)
_cell_length_c                   11.006(1)
_cell_measurement_temperature    298(2)
_cell_volume                     1672.0(5)
_diffrn_measurement_device_type  'Stoe-Siemens AED2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6239
_diffrn_reflns_theta_max         15.50
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2636
_refine_ls_R_factor_gt           0.065
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                2636
_reflns_number_total             4861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cucitos.cif
_cod_data_source_block           cucitos
_cod_original_cell_volume        1672.0(6)
_cod_original_formula_sum        'C24 H38 Cu Cl2 N14 O6'
_cod_database_code               1511762
Transition Metal Complexes of 6-Amino 2-Thiouracil; Crystal Structure of Bis(6-amino-2-thiouracilato)aquazinc(II) Dihydrate
M. Angustias Romero; M. Purificación Sánchez; Miguel Quirós; Francisco Sánchez; Juan M. Salas; Miguel N. Moreno; René Faure; Canadian Journal of Chemistry 71 (1993) 29–33; doi:10.1139/v93-004

data_1511763
_publ_section_title
;
 Transition Metal Complexes of 6-Amino 2-Thiouracil; Crystal Structure of
 Bis(6-amino-2-thiouracilato)aquazinc(II) Dihydrate
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              29
_journal_page_last               33
_journal_paper_doi               10.1139/v93-004
_journal_volume                  71
_journal_year                    1993
_chemical_formula_moiety
;
C8 H10 N6 O3 S2 Zn1,2(H2 O1)
;
_chemical_formula_sum            'C8 H14 N6 O5 S2 Zn'
_chemical_name_systematic
;
bis(6-Amino-2-thiouracilato)-aqua-zinc(ii) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             1993-10-28
_cell_angle_alpha                90
_cell_angle_beta                 101.02(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.391(2)
_cell_length_b                   10.497(2)
_cell_length_c                   15.360(1)
_cell_measurement_temperature    298
_cell_volume                     1486.2(4)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    2.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.80
_exptl_crystal_density_meas      1.81
_exptl_crystal_density_method    flotation
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1819
_refine_ls_R_factor_gt           0.042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                1819
_reflns_number_total             3267
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            canadian.cif
_cod_data_source_block           canadian
_cod_original_cell_volume        1486.228
_cod_original_formula_sum        'C8 H14 N6 O5 S2 Zn1'
_cod_database_code               1511763
Palladium(II)-Purine Nucleoside Complexes: Synthesis, Characterization and X-ray Determination
Miguel Quirós; Juan M. Salas; M. Purificación Sánchez; André L. Beauchamp; Xavier Solans; Inorganica Chimica Acta 204 (1993) 213–220; doi:10.1016/S0020-1693(00)82927-8

data_1511764
_publ_section_title
;
 Palladium(II)-Purine Nucleoside Complexes: Synthesis, Characterization
 and X-ray Determination
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              213
_journal_page_last               220
_journal_paper_doi               10.1016/S0020-1693(00)82927-8
_journal_volume                  204
_journal_year                    1993
_chemical_formula_moiety
;
C20 H24 Br2 N8 O10 Pd1,3(H2 O1)
;
_chemical_formula_sum            'C20 H30 Br2 N8 O13 Pd'
_chemical_formula_weight         856.7
_chemical_name_systematic
;
trans-Dibromo-bis(inosine)-palladium(ii) trihydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             1993-12-13
_cell_angle_alpha                85.10(4)
_cell_angle_beta                 73.24(3)
_cell_angle_gamma                89.17(4)
_cell_formula_units_Z            1
_cell_length_a                   6.962(3)
_cell_length_b                   10.242(7)
_cell_length_c                   10.547(4)
_cell_measurement_temperature    200(2)
_cell_volume                     717.4(7)
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5040
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2326
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.026
_reflns_number_gt                2326
_reflns_number_total             2520
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            PdIsBr.cif
_cod_data_source_block           PdIsBr
_cod_original_cell_volume        717(1)
_cod_original_formula_sum        'C20 H30 Br2 N8 O13 Pd1'
_cod_database_code               1511764
Palladium(II)-Purine Nucleoside Complexes: Synthesis, Characterization and X-ray Determination
Miguel Quirós; Juan M. Salas; M. Purificación Sánchez; André L. Beauchamp; Xavier Solans; Inorganica Chimica Acta 204 (1993) 213–220; doi:10.1016/S0020-1693(00)82927-8

data_1511765
_publ_section_title
;
 Palladium(II)-Purine Nucleoside Complexes: Synthesis, Characterization
 and X-ray Determination
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              213
_journal_page_last               220
_journal_paper_doi               10.1016/S0020-1693(00)82927-8
_journal_volume                  204
_journal_year                    1993
_chemical_formula_moiety
;
C20 H24 Cl2 N8 O10 Pd1,5(H2 O1)
;
_chemical_formula_sum            'C20 H34 Cl2 N8 O15 Pd'
_chemical_formula_weight         803.9
_chemical_name_systematic
;
trans-Dichloro-bis(inosine)-palladium(ii) pentahydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             1993-12-13
_cell_angle_alpha                92.99(2)
_cell_angle_beta                 105.25(3)
_cell_angle_gamma                85.48(2)
_cell_formula_units_Z            1
_cell_length_a                   15.681(4)
_cell_length_b                   7.406(3)
_cell_length_c                   6.846(3)
_cell_measurement_temperature    298(2)
_cell_volume                     764.3(5)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3234
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.87
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2516
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+0.0056(Fo^2^)]'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.044
_reflns_number_gt                2516
_reflns_number_total             3234
_reflns_threshold_expression     >2.5sigma(I)
_cod_data_source_file            PdIsCl.cif
_cod_data_source_block           PdIsCl
_cod_original_cell_volume        764.260
_cod_original_formula_sum        'C20 H34 Cl2 N8 O15 Pd1'
_cod_database_code               1511765
Structural and ab initio Studies of Ag-Ag Bonding in the Silver(I) Dimer Bis-μ-(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidine)dinitrato Disilver(I)
M. Angustias Romero; Juan M. Salas; Miguel Quirós; M. Purificación Sánchez; José Molina; Jaouad El Bahraoui; René Faure; Journal of Molecular Structure 354 (1995) 189–195; doi:10.1016/0022-2860(95)08891-X

data_1511772
_publ_section_title
;
 Structural and ab initio Studies of Ag-Ag Bonding in the Silver(I) Dimer
 Bis-\m-(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidine)dinitrato
 Disilver(I)
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              189
_journal_page_last               195
_journal_paper_doi               10.1016/0022-2860(95)08891-X
_journal_volume                  354
_journal_year                    1995
_chemical_formula_moiety
;
C14 H16 Ag2 N8 2+,2(N1 O3 1-)
;
_chemical_formula_sum            'C14 H16 Ag2 N10 O6'
_chemical_formula_weight         636.0
_chemical_name_systematic
;
bis((\m~2~-5,7-Dimethyl(1,2,4)triazolo(1,5-a)pyrimidine)-silver(i)) dinitrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             1997-09-09
_cell_angle_alpha                103.73(1)
_cell_angle_beta                 99.14(1)
_cell_angle_gamma                97.67(1)
_cell_formula_units_Z            1
_cell_length_a                   5.1295(4)
_cell_length_b                   9.6009(7)
_cell_length_c                   10.332(2)
_cell_measurement_temperature    298(2)
_cell_volume                     480.18(11)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    2.03
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.53
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_reflns         4144
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.37
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_ref         0.032
_reflns_number_gt                4144
_reflns_number_total             5898
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            ag2.cif
_cod_data_source_block           ag2
_cod_original_cell_volume        480.2(1)
_cod_database_code               1511772