LMucko/crystallography-open-database huggingface dataset:
Structure refinement of lead nitrate
Nowotny, H.; Heger, G.; Acta Crystallographica, Section C: Crystal Structure Communications 42 (1986) 133–135; doi:10.1107/s0108270186097032

data_2020897
_publ_section_title
;
 Structure refinement of lead nitrate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              133
_journal_page_last               135
_journal_paper_doi               10.1107/s0108270186097032
_journal_volume                  42
_journal_year                    1986
_chemical_formula_sum            'N2 O6 Pb'
_chemical_name_systematic        'Lead(II) nitrate'
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8586(2)
_cell_length_b                   7.8586(2)
_cell_length_c                   7.8586(2)
_cell_volume                     485.33(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     0.8313(9)
_exptl_absorpt_coefficient_mu    0.0015
_exptl_crystal_density_diffrn    4.535
_refine_ls_number_parameters     16
_refine_ls_number_reflns         334
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.019
_refine_ls_wR_factor_all         0.037
_refine_ls_wR_factor_gt          0.015
_cod_data_source_file            nowotny1986.cif
_cod_data_source_block           Pb(NO3)2
_cod_database_code               2020897
Cs3Ti5P7O29 : a titanium(IV) phosphate containing TiO5 trigonal bipyramids
Lii, Kwang-Hwa; Journal of the Chemichal Society, Dalton Transactions  (1995) 927–930; doi:10.1039/DT9950000927

data_7042315
_publ_section_title
;
 Cs3Ti5P7O29 : a titanium(IV) phosphate containing TiO5 trigonal
 bipyramids
;
_journal_name_full
'Journal of the Chemichal Society, Dalton Transactions'
_journal_page_first              927
_journal_page_last               930
_journal_paper_doi               10.1039/DT9950000927
_journal_year                    1995
_chemical_formula_sum            'Cs3 O29 P7 Ti5'
_chemical_formula_weight         1319.02
_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                88.65(1)
_cell_angle_beta                 84.83(1)
_cell_angle_gamma                72.37(1)
_cell_formula_units_Z            2
_cell_length_a                   6.307(1)
_cell_length_b                   10.330(2)
_cell_length_c                   20.230(3)
_cell_volume                     1251.0(4)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    6.40
_exptl_crystal_density_diffrn    3.502
_exptl_crystal_F_000             1224
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3524
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_gt          0.0451
_cod_data_source_file            J-Chem-Soc-Dalton-Trans-1995-927-930.cif
_cod_data_source_block           Cs
_cod_depositor_comments
;
Thermal parameters not provided, set all to 0.01
;
_cod_database_code               7042315
Centennialite, CaCu3(OH)6Cl2.nH2O, n ≈ 0.7, a new kapellasite-like species, and a reassessment of calumetite
Crichton, Wilson A.; Müller, Harald; Mineralogical Magazine 81 (2017) 1105–; doi:10.1180/minmag.2016.080.157

data_1548859
_publ_section_title
;
 Centennialite, CaCu3(OH)6Cl2.nH2O, n &#x2248; 0.7, a new kapellasite-like
 species, and a reassessment of calumetite
;
_journal_issue                   5
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1105
_journal_paper_doi               10.1180/minmag.2016.080.157
_journal_volume                  81
_journal_year                    2017
_chemical_formula_sum            'Ca Cl2 Cu3 H7.58 O6.79'
_chemical_formula_weight         414.54
_chemical_name_mineral           centennialite
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.6615(1)
_cell_length_b                   6.6615(1)
_cell_length_c                   5.8023(2)
_cell_volume                     222.985(9)
_exptl_crystal_density_diffrn    3.100
_cod_data_source_file            Centennialite.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_formula_sum        'Ca Cu3 O6.7 H7.4 Cl2 '
_cod_database_code               1548859
Hydrothermal synthesis and crystal and molecular structure of a three-dimensional vanado-arsonate (NH4)3[(VO)(V2O3)(AsO4)2(HAsO4)], exhibiting both {V-O-V}inf chains and isolated {V2O3} units
Haushalter, Robert C.; Mayer, Linda; Dhingra, Sandeep, S.; Thompson, Mark E.; Wang, Zhanwen; Zubieta, Jon; Inorganica Chimica Acta 218 (1994) 59–63; doi:10.1016/0020-1693(93)03784-8

data_1545315
_publ_section_title
;
 Hydrothermal synthesis and crystal and molecular structure of a
 three-dimensional vanado-arsonate (NH4)3[(VO)(V2O3)(AsO4)2(HAsO4)],
 exhibiting both {V-O-V}inf chains and isolated {V2O3} units
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              59
_journal_page_last               63
_journal_paper_doi               10.1016/0020-1693(93)03784-8
_journal_volume                  218
_journal_year                    1994
_chemical_formula_sum            'As3 H13 N3 O16 V3'
_chemical_formula_weight         688.7
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.204(3)
_cell_length_b                   13.741(4)
_cell_length_c                   14.831(3)
_cell_volume                     1468.1(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.257
_exptl_crystal_density_diffrn    3.020
_exptl_crystal_F_000             1252
_refine_ls_goodness_of_fit_ref   3.76
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1214
_refine_ls_R_factor_gt           0.079
_refine_ls_wR_factor_gt          0.082
_cod_data_source_file            Inorganica-Chimica-Acta-1994-218-59-63.cif
_cod_data_source_block           As
_cod_depositor_comments
;
No H atomic coordinates in the paper
;
_cod_original_cell_volume        1468(1)
_cod_original_formula_sum        'H13 As3 N3 O16 V3'
_cod_database_code               1545315
CsFe3(PO4)3(OH2)2 : a mixed-valence iron phosphate containing trimeric units of iron-oxygen polyhedra
Lii, Kwang-Hwa; Huang, Chih-Yuan; Journal of the Chemichal Society, Dalton Transactions  (1995) 571–574; doi:10.1039/DT9950000571

data_7042212
_publ_section_title
;
 CsFe3(PO4)3(OH2)2 : a mixed-valence iron phosphate containing trimeric
 units of iron-oxygen polyhedra
;
_journal_name_full
'Journal of the Chemichal Society, Dalton Transactions'
_journal_page_first              571
_journal_page_last               574
_journal_paper_doi               10.1039/DT9950000571
_journal_year                    1995
_chemical_formula_sum            'Cs Fe3 H4 O14 P3'
_chemical_formula_weight         621.40
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 108.60(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.435(2)
_cell_length_b                   10.488(1)
_cell_length_c                   9.024(2)
_cell_volume                     1025.7(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    7.02
_exptl_crystal_density_diffrn    3.425
_exptl_crystal_F_000             1176
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1264
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_gt          0.0241
_cod_data_source_file            J-Chem-Soc-Dalton-Trans-1995-571-574.cif
_cod_data_source_block           1
_cod_depositor_comments
;
H atom coordinates not given
Thermal parameters not provided, set all to 0.01
;
_cod_original_cell_volume        1205.1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H4 Cs Fe3 O14 P3'
_cod_database_code               7042212
Hydrothermal crystallization of a Ln2(OH)4SO4·nH2O layered compound for a wide range of Ln (Ln = La‒Dy), thermolysis, and facile transformation into oxysulfate and oxysulfide phosphors
Wang, Xuejiao; Li, Ji-Guang; Molokeev, Maxim S.; Wang, Xiaojun; Liu, Weigang; Zhu, Qi; Tanaka, Hidehiko; Suzuta, Keiko; Kim, Byung-Nam; Sakka, Yoshio; RSC Adv. 7 (2017) 13331–; doi:10.1039/C7RA00645D

data_7227765
_publ_section_title
;
 Hydrothermal crystallization of a Ln2(OH)4SO4&#x00B7;nH2O layered
 compound for a wide range of Ln (Ln = La--Dy), thermolysis, and facile
 transformation into oxysulfate and oxysulfide phosphors
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              13331
_journal_paper_doi               10.1039/C7RA00645D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'O10 S Sm2'
_chemical_formula_sum            'O10 S Sm2'
_chemical_formula_weight         492.78
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.20835(88)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.66839(21)
_cell_length_b                   3.778590(52)
_cell_length_c                   6.289797(81)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_volume                     396.148(9)
_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    113.094
_exptl_crystal_density_diffrn    4.13121
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        5
_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        5.913
_pd_proc_ls_prof_wR_expected     3.878
_pd_proc_ls_prof_wR_factor       7.726
_pd_proc_number_of_points        4750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.992
_refine_ls_R_I_factor            3.54
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c7ra00645d5.cif
_cod_data_source_block           a
_cod_original_cell_volume        396.1478(89)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
O10 S Sm2
;
_cod_database_code               7227765
Hydrothermal crystallization of a Ln2(OH)4SO4·nH2O layered compound for a wide range of Ln (Ln = La‒Dy), thermolysis, and facile transformation into oxysulfate and oxysulfide phosphors
Wang, Xuejiao; Li, Ji-Guang; Molokeev, Maxim S.; Wang, Xiaojun; Liu, Weigang; Zhu, Qi; Tanaka, Hidehiko; Suzuta, Keiko; Kim, Byung-Nam; Sakka, Yoshio; RSC Adv. 7 (2017) 13331–; doi:10.1039/C7RA00645D

data_7227766
_publ_section_title
;
 Hydrothermal crystallization of a Ln2(OH)4SO4&#x00B7;nH2O layered
 compound for a wide range of Ln (Ln = La--Dy), thermolysis, and facile
 transformation into oxysulfate and oxysulfide phosphors
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              13331
_journal_paper_doi               10.1039/C7RA00645D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'Eu2 O10 S'
_chemical_formula_sum            'Eu2 O10 S'
_chemical_formula_weight         496.00
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.1141(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.64411(29)
_cell_length_b                   3.752217(92)
_cell_length_c                   6.27044(10)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_volume                     391.603(13)
_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    116.450
_exptl_crystal_density_diffrn    4.206353
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100
_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        8.114
_pd_proc_ls_prof_wR_expected     4.193
_pd_proc_ls_prof_wR_factor       10.471
_pd_proc_number_of_points        4750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.497
_refine_ls_R_I_factor            3.77
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c7ra00645d6.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
Eu2 O10 S
;
_cod_database_code               7227766
Hydrothermal crystallization of a Ln2(OH)4SO4·nH2O layered compound for a wide range of Ln (Ln = La‒Dy), thermolysis, and facile transformation into oxysulfate and oxysulfide phosphors
Wang, Xuejiao; Li, Ji-Guang; Molokeev, Maxim S.; Wang, Xiaojun; Liu, Weigang; Zhu, Qi; Tanaka, Hidehiko; Suzuta, Keiko; Kim, Byung-Nam; Sakka, Yoshio; RSC Adv. 7 (2017) 13331–; doi:10.1039/C7RA00645D

data_7227767
_publ_section_title
;
 Hydrothermal crystallization of a Ln2(OH)4SO4&#x00B7;nH2O layered
 compound for a wide range of Ln (Ln = La--Dy), thermolysis, and facile
 transformation into oxysulfate and oxysulfide phosphors
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              13331
_journal_paper_doi               10.1039/C7RA00645D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'Dy2 O10 S'
_chemical_formula_sum            'Dy2 O10 S'
_chemical_formula_weight         517.06
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0337(37)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.58166(38)
_cell_length_b                   3.682131(63)
_cell_length_c                   6.21443(10)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_volume                     379.427(12)
_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    107.220
_exptl_crystal_density_diffrn    4.525789
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100
_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        5.741
_pd_proc_ls_prof_wR_expected     4.771
_pd_proc_ls_prof_wR_factor       7.473
_pd_proc_number_of_points        4750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.566
_refine_ls_R_I_factor            3.19
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c7ra00645d9.cif
_cod_data_source_block           a
_cod_original_cell_volume        379.427(13)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
Dy2 O10 S
;
_cod_database_code               7227767
Hydrothermal crystallization of a Ln2(OH)4SO4·nH2O layered compound for a wide range of Ln (Ln = La‒Dy), thermolysis, and facile transformation into oxysulfate and oxysulfide phosphors
Wang, Xuejiao; Li, Ji-Guang; Molokeev, Maxim S.; Wang, Xiaojun; Liu, Weigang; Zhu, Qi; Tanaka, Hidehiko; Suzuta, Keiko; Kim, Byung-Nam; Sakka, Yoshio; RSC Adv. 7 (2017) 13331–; doi:10.1039/C7RA00645D

data_7227768
_publ_section_title
;
 Hydrothermal crystallization of a Ln2(OH)4SO4&#x00B7;nH2O layered
 compound for a wide range of Ln (Ln = La--Dy), thermolysis, and facile
 transformation into oxysulfate and oxysulfide phosphors
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              13331
_journal_paper_doi               10.1039/C7RA00645D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'Gd2 O10 S'
_chemical_formula_sum            'Gd2 O10 S'
_chemical_formula_weight         506.56
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0636(77)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.63622(77)
_cell_length_b                   3.73123(14)
_cell_length_c                   6.25297(29)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_volume                     388.14(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    112.189
_exptl_crystal_density_diffrn    4.334318
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100
_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        4.529
_pd_proc_ls_prof_wR_expected     4.713
_pd_proc_ls_prof_wR_factor       5.971
_pd_proc_number_of_points        4750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.267
_refine_ls_R_I_factor            1.04
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c7ra00645d7.cif
_cod_data_source_block           a
_cod_original_cell_volume        388.144(29)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
Gd2 O10 S
;
_cod_database_code               7227768
Hydrothermal crystallization of a Ln2(OH)4SO4·nH2O layered compound for a wide range of Ln (Ln = La‒Dy), thermolysis, and facile transformation into oxysulfate and oxysulfide phosphors
Wang, Xuejiao; Li, Ji-Guang; Molokeev, Maxim S.; Wang, Xiaojun; Liu, Weigang; Zhu, Qi; Tanaka, Hidehiko; Suzuta, Keiko; Kim, Byung-Nam; Sakka, Yoshio; RSC Adv. 7 (2017) 13331–; doi:10.1039/C7RA00645D

data_7227769
_publ_section_title
;
 Hydrothermal crystallization of a Ln2(OH)4SO4&#x00B7;nH2O layered
 compound for a wide range of Ln (Ln = La--Dy), thermolysis, and facile
 transformation into oxysulfate and oxysulfide phosphors
;
_journal_issue                   22
_journal_name_full               'RSC Adv.'
_journal_page_first              13331
_journal_paper_doi               10.1039/C7RA00645D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'O10 S Tb2'
_chemical_formula_sum            'O10 S Tb2'
_chemical_formula_weight         509.92
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0909(46)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.59872(55)
_cell_length_b                   3.70483(11)
_cell_length_c                   6.23157(19)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_volume                     383.21(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    92.591
_exptl_crystal_density_diffrn    4.419068
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        5
_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        4.239
_pd_proc_ls_prof_wR_expected     3.790
_pd_proc_ls_prof_wR_factor       5.514
_pd_proc_number_of_points        4750
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.455
_refine_ls_R_I_factor            0.90
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            c7ra00645d8.cif
_cod_data_source_block           a
_cod_original_cell_volume        383.213(21)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
O10 S Tb2
;
_cod_database_code               7227769