LMucko/crystallography-open-database huggingface dataset:
Structures of bis(2-thiobarbiturato-O)tetraaquamagnesium and catena-[(mu2-2-thiobarbiturato-O,O)(2-thiobarbiturato-O) bis(mu2-aqua)diaquastrontium] monohydrate
Golovnev, Nikolay; Molokeev, Maxim; Russian Journal of Inorganic Chemistry 59 (2014) 72–; doi:10.1134/S0036023614020107

data_4031304
_publ_section_title
;
 Structures of bis(2-thiobarbiturato-O)tetraaquamagnesium and
 catena-[(mu2-2-thiobarbiturato-O,O)(2-thiobarbiturato-O)
 bis(mu2-aqua)diaquastrontium] monohydrate
;
_journal_issue                   2
_journal_name_full               'Russian Journal of Inorganic Chemistry'
_journal_page_first              72
_journal_paper_doi               10.1134/S0036023614020107
_journal_volume                  59
_journal_year                    2014
_chemical_formula_moiety         'C8 H6 N4 O8 S2 Sr, O'
_chemical_formula_sum            'C8 H6 N4 O9 S2 Sr'
_chemical_formula_weight         453.9095
_chemical_name_systematic
;
 Catena-bis(2-thiobarbiturato)-tetraaqua-strontium monohydrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.0225(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.84994(44)
_cell_length_b                   19.26486(47)
_cell_length_c                   4.140067(89)
_cell_measurement_temperature    300
_cell_volume                     1661.91(6)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'D8 ADVANCE Bruker'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~~2~'
_exptl_absorpt_coefficient_mu    7.363
_exptl_crystal_density_diffrn    1.81416
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.9869
_pd_meas_2theta_range_min        5.5073
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.850
_pd_proc_ls_prof_wR_expected     0.863
_pd_proc_ls_prof_wR_factor       4.145
_pd_proc_number_of_points        8404.975
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   4.806
_refine_ls_R_I_factor            2.087
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            SrH2O4HTBA4H2O.cif
_cod_data_source_block           a
_cod_original_cell_volume        1661.910(65)
_cod_original_sg_symbol_Hall
;
-P 2yn
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum
;
C8 H6 N4 O9 S2 Sr
;
_cod_database_code               4031304
_cod_database_fobs_code          4031304
Crystal structure of catena-DI(2-thiobarbiturato-O,S)aqualead(II)
Golovnev, Nikolay; Molokeev, Maxim; Journal of Structural Chemistry 54 (2013) 968–; doi:10.1134/S0022476613050193

data_1529224
_publ_section_title
;
 Crystal structure of catena-DI(2-thiobarbiturato-O,S)aqualead(II)
;
_journal_issue                   5
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              968
_journal_paper_doi               10.1134/S0022476613050193
_journal_volume                  54
_journal_year                    2013
_chemical_formula_moiety
;
C8 H6 N4 O5 Pb S2
;
_chemical_formula_sum            'C8 H6 N4 O5 Pb S2'
_chemical_formula_weight         509.51
_chemical_name_mineral
;
C8 H6 N4 O5 Pb S2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.7019(12)
_cell_angle_beta                 93.3951(15)
_cell_angle_gamma                107.4811(13)
_cell_formula_units_Z            2
_cell_length_a                   6.59722(13)
_cell_length_b                   9.89170(20)
_cell_length_c                   10.08927(19)
_cell_measurement_temperature    300
_cell_volume                     593.82(2)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    31.213
_exptl_crystal_density_diffrn    2.850
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016081
_pd_meas_2theta_range_max        139.99306
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        1.747
_pd_proc_ls_prof_wR_expected     1.000
_pd_proc_ls_prof_wR_factor       2.263
_pd_proc_number_of_points        8395
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   2.263
_refine_ls_R_I_factor            1.54
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            PbTBA.cif
_cod_data_source_block           a
_cod_original_cell_volume        593.819(22)
_cod_original_sg_symbol_Hall
;
-P 1
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
;
C8 H6 N4 O5 Pb S2
;
_cod_database_code               1529224
Crystal structure of catena-(2-thiobarbiturato) dithallium(I)
Golovnev, Nikolay; Molokeev, Maxim; Journal of Structural Chemistry 55 (2014) 125–; doi:10.1134/S002247661401020X

data_1529225
_publ_section_title
;
 Crystal structure of catena-(2-thiobarbiturato) dithallium(I)
;
_journal_issue                   1
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              125
_journal_paper_doi               10.1134/S002247661401020X
_journal_volume                  55
_journal_year                    2014
_chemical_formula_moiety
;
C4 H2 N2 O2 S Tl2
;
_chemical_formula_sum            'C4 H2 N2 O2 S Tl2'
_chemical_formula_weight         550.9092
_chemical_name_mineral
;
C4 H2 N2 O2 S Tl2
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.2028(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.10391(27)
_cell_length_b                   12.80183(20)
_cell_length_c                   3.864549(57)
_cell_measurement_temperature    300
_cell_volume                     741.34(2)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    84.787
_exptl_crystal_density_diffrn    4.935939
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016081
_pd_meas_2theta_range_max        139.99306
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
No correction of the preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        1.855
_pd_proc_ls_prof_wR_expected     1.161
_pd_proc_ls_prof_wR_factor       2.434
_pd_proc_number_of_points        8395
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   2.097
_refine_ls_R_I_factor            1.379
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Tl2_TBA.cif
_cod_data_source_block           a
_cod_original_cell_volume        741.344(21)
_cod_original_sg_symbol_Hall
;
-P 2yn
;
_cod_original_sg_symbol_H-M      P2_1/n
_cod_original_formula_sum
;
C4 H2 N2 O2 S Tl2
;
_cod_database_code               1529225
Crystal structure of catena-Bis(2-thiobarbiturato-O,S)diaquacadmium
Golovnev, Nikolay; Molokeev, Maxim; Russian Journal of Inorganic Chemistry 58 (2013) 1193–; doi:10.1134/S0036023613100094

data_4031305
_publ_section_title
;
 Crystal structure of catena-Bis(2-thiobarbiturato-O,S)diaquacadmium
;
_journal_issue                   10
_journal_name_full               'Russian Journal of Inorganic Chemistry'
_journal_page_first              1193
_journal_paper_doi               10.1134/S0036023613100094
_journal_volume                  58
_journal_year                    2013
_chemical_formula_moiety
;
C8 H6 Cd N4 O6 S2
;
_chemical_formula_sum            'C8 H6 Cd N4 O6 S2'
_chemical_formula_weight         430.72
_chemical_name_systematic
; 
Catena-bis(2-thiobarbiturato-O,S)-diaqua-cadmium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.5586(16)
_cell_angle_beta                 75.3464(18)
_cell_angle_gamma                111.6873(13)
_cell_formula_units_Z            1
_cell_length_a                   6.94329(33)
_cell_length_b                   7.22572(34)
_cell_length_c                   7.40473(31)
_cell_measurement_temperature    300
_cell_volume                     331.05(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    16.517
_exptl_crystal_density_diffrn    2.160391
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.9869
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.591
_pd_proc_ls_prof_wR_expected     1.508
_pd_proc_ls_prof_wR_factor       3.888
_pd_proc_number_of_points        8436.68125
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   2.578
_refine_ls_R_I_factor            1.387
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CdH2O2HTBA2.cif
_cod_data_source_block           a
_cod_original_cell_volume        331.051(27)
_cod_original_sg_symbol_Hall
;
-P 1
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
;
C8 H6 Cd N4 O6 S2
;
_cod_database_code               4031305
_cod_database_fobs_code          4031305
Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2.2H2O and the complexes M(HTBA)2(H2O)2 (M=Ni, Co, Fe)
Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor; Sidorenko, Maxim; Dmitrushkov, Michael; Polyhedron 70 (2014) 71–; doi:10.1016/j.poly.2013.12.021

data_1529227
_publ_section_title
;
 Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2.2H2O
 and the complexes M(HTBA)2(H2O)2 (M=Ni, Co, Fe)
;
_journal_issue                   0
_journal_name_full               Polyhedron
_journal_page_first              71
_journal_paper_doi               10.1016/j.poly.2013.12.021
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C8 H10 N4 Ni O6 S2'
_chemical_formula_sum            'C8 H10 N4 Ni O6 S2'
_chemical_formula_weight         381.03
_chemical_name_systematic
;
Catena-bis(2-thiobarbiturato)diaquanickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.0836(26)
_cell_angle_beta                 103.5144(26)
_cell_angle_gamma                113.1281(17)
_cell_formula_units_Z            1
_cell_length_a                   6.88172(41)
_cell_length_b                   7.05160(45)
_cell_length_c                   7.19068(44)
_cell_measurement_temperature    300
_cell_volume                     309.61(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    5.795
_exptl_crystal_density_diffrn    2.043346
_pd_char_colour
;
yellow
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.987
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        1.051
_pd_proc_ls_prof_wR_expected     0.462
_pd_proc_ls_prof_wR_factor       0.995
_pd_proc_number_of_points        8436.6875
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   4.635
_refine_ls_goodness_of_fit_ref   2.153
_refine_ls_R_I_factor            0.330
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            NiHTBA2H2O2.cif
_cod_data_source_block           a
_cod_original_cell_volume        309.612(34)
_cod_original_sg_symbol_Hall
;
-P 1
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
;
C8 H10 N4 Ni O6 S2
;
_cod_database_code               1529227
_cod_database_fobs_code          1529227
Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2.2H2O and the complexes M(HTBA)2(H2O)2 (M=Ni, Co, Fe)
Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor; Sidorenko, Maxim; Dmitrushkov, Michael; Polyhedron 70 (2014) 71–; doi:10.1016/j.poly.2013.12.021

data_1529228
_publ_section_title
;
 Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2.2H2O
 and the complexes M(HTBA)2(H2O)2 (M=Ni, Co, Fe)
;
_journal_issue                   0
_journal_name_full               Polyhedron
_journal_page_first              71
_journal_paper_doi               10.1016/j.poly.2013.12.021
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C8 H10 Co N4 O6 S2'
_chemical_formula_sum            'C8 H10 Co N4 O6 S2'
_chemical_formula_weight         381.27
_chemical_name_systematic
;
Catena-bis(2-thiobarbiturato)diaquacobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.4988(20)
_cell_angle_beta                 102.6590(21)
_cell_angle_gamma                113.5119(14)
_cell_formula_units_Z            1
_cell_length_a                   6.89222(35)
_cell_length_b                   7.03836(37)
_cell_length_c                   7.25361(31)
_cell_measurement_temperature    300
_cell_volume                     312.27(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    14.276
_exptl_crystal_density_diffrn    2.027328
_pd_char_colour
;
pink
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.987
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        0.412
_pd_proc_ls_prof_wR_expected     0.339
_pd_proc_ls_prof_wR_factor       0.383
_pd_proc_number_of_points        8436.6875
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.277
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_R_I_factor            0.120
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CoHTBA2H2O2.cif
_cod_data_source_block           a
_cod_original_cell_volume        312.268(27)
_cod_original_sg_symbol_Hall
;
-P 1
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
;
C8 H10 Co N4 O6 S2
;
_cod_database_code               1529228
_cod_database_fobs_code          1529228
Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2.2H2O and the complexes M(HTBA)2(H2O)2 (M=Ni, Co, Fe)
Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor; Sidorenko, Maxim; Dmitrushkov, Michael; Polyhedron 70 (2014) 71–; doi:10.1016/j.poly.2013.12.021

data_1529229
_publ_section_title
;
 Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2.2H2O
 and the complexes M(HTBA)2(H2O)2 (M=Ni, Co, Fe)
;
_journal_issue                   0
_journal_name_full               Polyhedron
_journal_page_first              71
_journal_paper_doi               10.1016/j.poly.2013.12.021
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C8 H10 Fe N4 O6 S2'
_chemical_formula_sum            'C8 H10 Fe N4 O6 S2'
_chemical_formula_weight         378.19
_chemical_name_systematic
;
Catena-bis(2-thiobarbiturato)diaquairon(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.1743(18)
_cell_angle_beta                 102.6865(19)
_cell_angle_gamma                113.4713(12)
_cell_formula_units_Z            1
_cell_length_a                   6.87606(33)
_cell_length_b                   7.08625(37)
_cell_length_c                   7.27721(31)
_cell_measurement_temperature    300
_cell_volume                     314.99(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    13.074
_exptl_crystal_density_diffrn    1.993616
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.987
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no correction
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        0.684
_pd_proc_ls_prof_wR_expected     0.523
_pd_proc_ls_prof_wR_factor       0.648
_pd_proc_number_of_points        8436.6875
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.535
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_R_I_factor            0.231
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            FeHTBA2H2O2.cif
_cod_data_source_block           a
_cod_original_cell_volume        314.988(26)
_cod_original_sg_symbol_Hall
;
-P 1
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
;
C8 H10 Fe N4 O6 S2
;
_cod_database_code               1529229
_cod_database_fobs_code          1529229
The crystal structure of Catena-(mu~4~-1,3-diethyl-2-thiobarbiturato-O,O',S,S)-silver(I)
Golovnev, Nikolay; Molokeev, Maxim; Lutoshkin, Maxim; Russian Journal of Inorganic Chemistry 60 (2015) 572–; doi:10.7868/S0044457X15050074

data_4031306
_publ_section_title
;
 The crystal structure of
 Catena-(mu~4~-1,3-diethyl-2-thiobarbiturato-O,O',S,S)-silver(I)
;
_journal_issue                   5
_journal_name_full               'Russian Journal of Inorganic Chemistry'
_journal_page_first              572
_journal_paper_doi               10.7868/S0044457X15050074
_journal_volume                  60
_journal_year                    2015
_chemical_formula_moiety         'C8 H11 Ag N2 O2 S'
_chemical_formula_sum            'C8 H11 Ag N2 O2 S'
_chemical_formula_weight         307.13
_chemical_name_systematic
;
 Catena-(mu~4~-1,3-diethyl-2-thiobarbiturato-O,O',S,S)-silver(I) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.9157(20)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.83392(20)
_cell_length_b                   15.49703(41)
_cell_length_c                   8.75018(24)
_cell_measurement_temperature    300
_cell_volume                     985.53(5)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~~2~'
_exptl_absorpt_coefficient_mu    18.204
_exptl_crystal_density_diffrn    2.069912
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.0160352
_pd_meas_2theta_range_max        139.615504
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.622
_pd_proc_ls_prof_wR_expected     2.306
_pd_proc_ls_prof_wR_factor       5.925
_pd_proc_number_of_points        8395
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.569
_refine_ls_R_I_factor            3.69
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            AgDETBA.cif
_cod_data_source_block           a
_cod_original_cell_volume        985.525(47)
_cod_original_sg_symbol_Hall
;
-P 2ybc
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum
;
C8 H11 Ag N2 O2 S
;
_cod_database_code               4031306
_cod_database_fobs_code          4031306
Synthesis and thermal transformation of a neodymium(III) complex [Nd(HTBA)2(C2H3O2)(H2O)2].2H2O to noncentrosymmetric oxosulfate Nd2O2SO4
Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor; Journal of Coordination Chemistry 68 (2015) 1865–; doi:10.1080/00958972.2015.1031119

data_1529235
_publ_section_title
;
 Synthesis and thermal transformation of a neodymium(III) complex
 [Nd(HTBA)2(C2H3O2)(H2O)2].2H2O to noncentrosymmetric oxosulfate Nd2O2SO4
;
_journal_issue                   11
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              1865
_journal_paper_doi               10.1080/00958972.2015.1031119
_journal_volume                  68
_journal_year                    2015
_chemical_formula_moiety         'Nd2 O6 S'
_chemical_formula_sum            'Nd2 O6 S'
_chemical_formula_weight         416.55
_chemical_name_systematic
;
Bis(oxoneodymium) Sulfate(VI)
;
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.11991(35)
_cell_length_b                   4.22332(38)
_cell_length_c                   13.3490(12)
_cell_measurement_temperature    300
_cell_volume                     232.27(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    172.538
_exptl_crystal_density_diffrn    5.955351
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0160352
_pd_meas_2theta_range_max        120.004454
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.199
_pd_proc_ls_prof_wR_expected     5.511
_pd_proc_ls_prof_wR_factor       6.653
_pd_proc_number_of_points        7172
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.207
_refine_ls_R_I_factor            2.46
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Nd2O2SO4.cif
_cod_data_source_block           a
_cod_original_cell_volume        232.269(35)
_cod_original_sg_symbol_Hall
;
I 2 2
;
_cod_original_sg_symbol_H-M      I222
_cod_original_formula_sum
;
Nd2 O6 S
;
_cod_database_code               1529235
_cod_database_fobs_code          1529235