LMucko/crystallography-open-database huggingface dataset:
SSZ-87: A Borosilicate Zeolite with Unusually Flexible 10-Ring Pore Openings.
Smeets, Stef; McCusker, Lynne B.; Baerlocher, Christian; Xie, Dan; Chen, Cong-Yan; Zones, Stacey I.; Journal of the American Chemical Society 137 (2015) 2015–2020; doi:10.1021/ja512411b

data_4123492
_publ_section_title
;
 SSZ-87: A Borosilicate Zeolite with Unusually Flexible 10-Ring Pore
 Openings.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2015
_journal_page_last               2020
_journal_paper_doi               10.1021/ja512411b
_journal_volume                  137
_journal_year                    2015
_chemical_formula_structural     |(H2O)x|[Si64O128]
_chemical_formula_sum            'O128 Si64'
_chemical_name_common            SSZ-87
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 124.8725(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   21.5314(6)
_cell_length_b                   18.0366(5)
_cell_length_c                   12.3918(3)
_cell_volume                     3948.2(2)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  synchrotron
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        50.300
_pd_meas_2theta_range_min        2.500
_pd_meas_number_of_points        13270
_pd_proc_ls_prof_R_factor        0.041
_pd_proc_ls_prof_wR_expected     0.015
_pd_proc_ls_prof_wR_factor       0.095
_refine_ls_number_parameters     112
_refine_ls_number_restraints     107
_cod_data_source_file            ja512411b_si_004.cif
_cod_data_source_block           ssz-87_aluminated
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Si64 O128'
_cod_database_code               4123492
_pd_meas_wavelength              0.77492(1)
SSZ-87: A Borosilicate Zeolite with Unusually Flexible 10-Ring Pore Openings.
Smeets, Stef; McCusker, Lynne B.; Baerlocher, Christian; Xie, Dan; Chen, Cong-Yan; Zones, Stacey I.; Journal of the American Chemical Society 137 (2015) 2015–2020; doi:10.1021/ja512411b

data_4123493
_publ_section_title
;
 SSZ-87: A Borosilicate Zeolite with Unusually Flexible 10-Ring Pore
 Openings.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2015
_journal_page_last               2020
_journal_paper_doi               10.1021/ja512411b
_journal_volume                  137
_journal_year                    2015
_chemical_formula_structural     |(C22H40N2)2|[Si64O128]
_chemical_formula_sum            'C44 H80 N4 O128 Si64'
_chemical_name_common            SSZ-87
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 124.7932(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   21.1727(5)
_cell_length_b                   17.8092(5)
_cell_length_c                   12.2869(2)
_cell_volume                     3804.70(17)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  synchrotron
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        60.000
_pd_meas_2theta_range_min        3.100
_pd_meas_number_of_points        15135
_pd_proc_ls_prof_R_factor        0.037
_pd_proc_ls_prof_wR_expected     0.010
_pd_proc_ls_prof_wR_factor       0.103
_refine_ls_number_parameters     193
_refine_ls_number_restraints     210
_cod_data_source_file            ja512411b_si_002.cif
_cod_data_source_block           ssz-87_as_synthesized
_cod_original_cell_volume        3804.69(17)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C44 H80 N4 Si64 O128'
_cod_database_code               4123493
_pd_meas_wavelength              0.99990(1)
Synthesis and crystal structure of the first alkoxyacetate od zinc: Zn3(CH3COO)4(DEG) with DEG: O-CH2-CH2-O-CH2-CH2-O
Jouini, N.; Poul, L.; Fievet, F.; Robert, F.; European Journal of Solid State and Inorganic Chemistry 32 (1995) 1129–1136; doi:

data_4030757
_publ_section_title
;
 Synthesis and crystal structure of the first alkoxyacetate od zinc:
 Zn3(CH3COO)4(DEG) with DEG: O-CH2-CH2-O-CH2-CH2-O
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1129
_journal_page_last               1136
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'C12 H20 O11 Zn3'
_chemical_formula_weight         536.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.700(3)
_cell_length_b                   13.014(1)
_cell_length_c                   17.233(7)
_cell_volume                     1914.5(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.874
_exptl_crystal_density_diffrn    1.861
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2162
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_gt          0.055
_cod_data_source_file            EJSSIC-1995-32-1129-1136.cif
_cod_data_source_block           Zn3C12H20O11
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4030757
The crystal structures of UMo5O16 and U0.75Mo5O16 studies by X-ray diffraction and high-resolution electron microscopy
Tabachenko, V. V.; D Yachenko, O. G.; Sundberg, M.; European Journal of Solid State and Inorganic Chemistry 32 (1995) 1137–1149; doi:

data_4030758
_publ_section_title
;
 The crystal structures of UMo5O16 and U0.75Mo5O16 studies by X-ray
 diffraction and high-resolution electron microscopy
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1137
_journal_page_last               1149
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'Mo5 O16 U'
_chemical_formula_weight         973.72
_space_group_IT_number           3
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      3
_symmetry_space_group_name_Hall  'P 2'
_symmetry_space_group_name_H-M   'P 1 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.20(1)
_cell_formula_units_Z            1
_cell_length_a                   9.9026(6)
_cell_length_b                   7.1823(5)
_cell_length_c                   4.1340(3)
_cell_volume                     294.02(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    18.985
_exptl_crystal_density_diffrn    5.499
_exptl_crystal_F_000             430
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1545
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.042
_cod_data_source_file            EJSSIC-1995-32-1137-1149-1.cif
_cod_data_source_block           UMo5O16-1
_cod_original_cell_volume        294.03(3)
_cod_database_code               4030758
The crystal structures of UMo5O16 and U0.75Mo5O16 studies by X-ray diffraction and high-resolution electron microscopy
Tabachenko, V. V.; D Yachenko, O. G.; Sundberg, M.; European Journal of Solid State and Inorganic Chemistry 32 (1995) 1137–1149; doi:

data_4030759
_publ_section_title
;
 The crystal structures of UMo5O16 and U0.75Mo5O16 studies by X-ray
 diffraction and high-resolution electron microscopy
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1137
_journal_page_last               1149
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'Mo5 O16 U0.75'
_chemical_formula_weight         914.21
_space_group_IT_number           16
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      16
_symmetry_space_group_name_Hall  'P 2 2'
_symmetry_space_group_name_H-M   'P 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.9000(8)
_cell_length_b                   7.1889(6)
_cell_length_c                   4.1074(4)
_cell_volume                     292.32(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    15.649
_exptl_crystal_density_diffrn    5.19
_exptl_crystal_F_000             407
_refine_ls_number_parameters     34
_refine_ls_number_reflns         397
_refine_ls_R_factor_gt           0.056
_refine_ls_wR_factor_gt          0.048
_cod_data_source_file            EJSSIC-1995-32-1137-1149-2.cif
_cod_data_source_block           U0.75Mo5O16
_cod_database_code               4030759
The crystal structures of UMo5O16 and U0.75Mo5O16 studies by X-ray diffraction and high-resolution electron microscopy
Tabachenko, V. V.; D Yachenko, O. G.; Sundberg, M.; European Journal of Solid State and Inorganic Chemistry 32 (1995) 1137–1149; doi:

data_4030760
_publ_section_title
;
 The crystal structures of UMo5O16 and U0.75Mo5O16 studies by X-ray
 diffraction and high-resolution electron microscopy
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1137
_journal_page_last               1149
_journal_volume                  32
_journal_year                    1995
_chemical_formula_sum            'Mo5 O16 U'
_chemical_formula_weight         973.72
_space_group_IT_number           16
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      16
_symmetry_space_group_name_Hall  'P 2 2'
_symmetry_space_group_name_H-M   'P 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.8850(7)
_cell_length_b                   7.1672(7)
_cell_length_c                   4.1332(3)
_cell_volume                     292.83(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    19.062
_exptl_crystal_density_diffrn    5.521
_exptl_crystal_F_000             430
_refine_ls_number_parameters     34
_refine_ls_number_reflns         483
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_gt          0.058
_cod_data_source_file            EJSSIC-1995-32-1137-1149-3.cif
_cod_data_source_block           UMo5O16-2
_cod_database_code               4030760
Synthesis, superconducting properties and structural (including electron diffraction) studies of NaxNbO2 and LixNbO2
Tyutyunnik, A. P.; Zubkov, V. G.; Kellerman, D. G.; Pereliaev, V. A.; Kar Kin, A. E.; Svensson, G.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 53–65; doi:

data_4030761
_publ_section_title
;
 Synthesis, superconducting properties and structural (including electron
 diffraction) studies of NaxNbO2 and LixNbO2
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              53
_journal_page_last               65
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Na0.5 Nb O2'
_chemical_formula_weight         136.4
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   2.9478(1)
_cell_length_b                   2.9478(1)
_cell_length_c                   11.6985(1)
_cell_volume                     88.035(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    53.75
_exptl_crystal_density_diffrn    5.285
_exptl_crystal_F_000             129
_pd_proc_ls_prof_R_factor        0.074
_pd_proc_ls_prof_wR_expected     0.0337
_pd_proc_ls_prof_wR_factor       0.102
_refine_ls_R_I_factor            0.053
_cod_data_source_file            EJSSIC-1996-33-53-65-1.cif
_cod_data_source_block           NaxNbO2
_cod_depositor_comments
;
Rietveld refinements, no thermal parameters provided
;
_cod_original_cell_volume        88.035(7)
_cod_database_code               4030761
Synthesis, superconducting properties and structural (including electron diffraction) studies of NaxNbO2 and LixNbO2
Tyutyunnik, A. P.; Zubkov, V. G.; Kellerman, D. G.; Pereliaev, V. A.; Kar Kin, A. E.; Svensson, G.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 53–65; doi:

data_4030762
_publ_section_title
;
 Synthesis, superconducting properties and structural (including electron
 diffraction) studies of NaxNbO2 and LixNbO2
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              53
_journal_page_last               65
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'Li0.64 Nb O2'
_chemical_formula_weight         129.347
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   2.9275(2)
_cell_length_b                   2.9275(2)
_cell_length_c                   11.4672(9)
_cell_volume                     85.110(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    53.84
_exptl_crystal_density_diffrn    5.066
_exptl_crystal_F_000             118
_pd_proc_ls_prof_wR_factor       0.104
_refine_ls_R_I_factor            0.034
_cod_data_source_file            EJSSIC-1996-33-53-65-2.cif
_cod_data_source_block           LixNbO2
_cod_depositor_comments
;
Rietveld refinements, no thermal parameters provided
;
_cod_original_cell_volume        85.110(15)
_cod_database_code               4030762
Thermodynamically metastable thiocyanato coordination polymer that shows slow relaxations of the magnetization.
Werner, Julia; Rams, Michał; Tomkowicz, Zbigniew; Runčevski, Tomče; Dinnebier, Robert E.; Suckert, Stefan; Näther, Christian; Inorganic chemistry 54 (2015) 2893–2901; doi:10.1021/ic503029t

data_4342640
_publ_section_title
;
 Thermodynamically metastable thiocyanato coordination polymer that shows
 slow relaxations of the magnetization.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2893
_journal_page_last               2901
_journal_paper_doi               10.1021/ic503029t
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C16 H14 Co N4 O2 S2'
_chemical_formula_weight         417.36
_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'
_cell_angle_alpha                76.7846(97)
_cell_angle_beta                 87.540(15)
_cell_angle_gamma                73.483(17)
_cell_formula_units_Z            1
_cell_length_a                   5.62803(64)
_cell_length_b                   8.4717(14)
_cell_length_c                   10.3170(19)
_cell_measurement_temperature    293(2)
_cell_volume                     458.99(13)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.540596
_exptl_crystal_density_diffrn    1.459
_pd_char_colour                  pink
_pd_proc_ls_prof_R_factor        0.1154
_pd_proc_ls_prof_wR_expected     0.1027
_pd_proc_ls_prof_wR_factor       0.0740
_refine_ls_goodness_of_fit_all   0.72
_refine_ls_R_I_factor            0.25
_cod_data_source_file            ic503029t_si_002.cif
_cod_data_source_block           1D,
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (3
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (3
times).

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4342640--4342641.cif.
;
_cod_original_cell_volume        458.988
_cod_original_formula_sum        'C16 H14 Co N4 O2 S2 '
_cod_database_code               4342640
Organometallic compounds of the lanthanides, 99. Synthesis and crystal structure of bis(cyclopentadienyl)rare earth acetates (Cp2LnO2CCH3)2 (Cp = C5H5, C5HMe4, C5Me5)
Schumann, H.; Zietzke, K.; Weimann, R.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 121–144; doi:

data_4030772
_publ_section_title
;
 Organometallic compounds of the lanthanides, 99. Synthesis and crystal
 structure of bis(cyclopentadienyl)rare earth acetates (Cp2LnO2CCH3)2 (Cp
 = C5H5, C5HMe4, C5Me5)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              121
_journal_page_last               144
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'C40 H58 O4 Y2'
_chemical_formula_weight         780.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.618(4)
_cell_length_b                   13.465(3)
_cell_length_c                   14.351(3)
_cell_volume                     1971.4(10)
_diffrn_ambient_temperature      210
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.965
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             816
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2972
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_gt          0.1027
_cod_data_source_file            EJSSIC-1996-33-121-144-1.cif
_cod_data_source_block           C40H58O4Y2
_cod_original_cell_volume        1971.4(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4030772
Organometallic compounds of the lanthanides, 99. Synthesis and crystal structure of bis(cyclopentadienyl)rare earth acetates (Cp2LnO2CCH3)2 (Cp = C5H5, C5HMe4, C5Me5)
Schumann, H.; Zietzke, K.; Weimann, R.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 121–144; doi:

data_4030773
_publ_section_title
;
 Organometallic compounds of the lanthanides, 99. Synthesis and crystal
 structure of bis(cyclopentadienyl)rare earth acetates (Cp2LnO2CCH3)2 (Cp
 = C5H5, C5HMe4, C5Me5)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              121
_journal_page_last               144
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'C47 H66 La2 O4'
_chemical_formula_weight         972.85
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.231(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.318(2)
_cell_length_b                   13.985(3)
_cell_length_c                   11.242(3)
_cell_volume                     2193.7(9)
_diffrn_ambient_temperature      210
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.961
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             988
_refine_ls_number_parameters     447
_refine_ls_number_reflns         3834
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_gt          0.0465
_cod_data_source_file            EJSSIC-1996-33-121-144-2.cif
_cod_data_source_block           C47H66La2O4
_cod_original_cell_volume        2193.8(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4030773
Organometallic compounds of the lanthanides, 99. Synthesis and crystal structure of bis(cyclopentadienyl)rare earth acetates (Cp2LnO2CCH3)2 (Cp = C5H5, C5HMe4, C5Me5)
Schumann, H.; Zietzke, K.; Weimann, R.; European Journal of Solid State and Inorganic Chemistry 33 (1996) 121–144; doi:

data_4030774
_publ_section_title
;
 Organometallic compounds of the lanthanides, 99. Synthesis and crystal
 structure of bis(cyclopentadienyl)rare earth acetates (Cp2LnO2CCH3)2 (Cp
 = C5H5, C5HMe4, C5Me5)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              121
_journal_page_last               144
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'C40 H58 O4 Sm2'
_chemical_formula_weight         903.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2427(14)
_cell_length_b                   19.646(3)
_cell_length_c                   11.225(2)
_cell_volume                     1868.6(6)
_diffrn_ambient_temperature      180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.012
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             908
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2994
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_gt          0.0845
_cod_data_source_file            EJSSIC-1996-33-121-144-3.cif
_cod_data_source_block           C40H58Sm2O4
_cod_original_cell_volume        1868.7(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H58 Sm2 O4'
_cod_database_code               4030774