LMucko/crystallography-open-database huggingface dataset:
Reversible Gas-Solid Ammonia N-H Bond Activation Mediated by an Organopalladium Complex.
Juribašić Kulcsár, Marina; Halasz, Ivan; Budimir, Ana; Užarević, Krunoslav; Lukin, Stipe; Monas, Andrea; Emmerling, Franziska; Plavec, Janez; Ćurić, Manda; Inorganic chemistry 56 (2017) 5342–5351; doi:10.1021/acs.inorgchem.7b00422

data_4345700
_publ_section_title
;
 Reversible Gas-Solid Ammonia N-H Bond Activation Mediated by an
 Organopalladium Complex.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5342
_journal_page_last               5351
_journal_paper_doi               10.1021/acs.inorgchem.7b00422
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C12 H14 Cl2 N4 Pd2'
_chemical_formula_sum            'C12 H14 Cl2 N4 Pd2'
_chemical_formula_weight         498.016
_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                 111.5035(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.89523(28)
_cell_length_b                   17.49071(46)
_cell_length_c                   4.500020(95)
_cell_measurement_temperature    293
_cell_volume                     724.63(3)
_computing_cell_refinement       Topas
_computing_data_collection       Bruker
_computing_data_reduction        none
_computing_structure_refinement  Topas
_computing_structure_solution    Topas
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
'high-resolution laboratory powder diffractometer'
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.282
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.019
_pd_proc_ls_prof_wR_factor       0.024
_refine_ls_goodness_of_fit_all   1.55
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     43
_refine_ls_R_Fsqd_factor         0.010
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            ic7b00422_si_004.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4345700--4345701.cif.'
_cod_original_cell_volume        724.628(33)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4345700
Reversible Gas-Solid Ammonia N-H Bond Activation Mediated by an Organopalladium Complex.
Juribašić Kulcsár, Marina; Halasz, Ivan; Budimir, Ana; Užarević, Krunoslav; Lukin, Stipe; Monas, Andrea; Emmerling, Franziska; Plavec, Janez; Ćurić, Manda; Inorganic chemistry 56 (2017) 5342–5351; doi:10.1021/acs.inorgchem.7b00422

data_4345701
_publ_section_title
;
 Reversible Gas-Solid Ammonia N-H Bond Activation Mediated by an
 Organopalladium Complex.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5342
_journal_page_last               5351
_journal_paper_doi               10.1021/acs.inorgchem.7b00422
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C12 H16.07 Cl1 N5.10 Pd2'
_chemical_formula_sum            'C12 H16.07 Cl N5.1 Pd2'
_chemical_formula_weight         480.108
_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                89.6394(35)
_cell_angle_beta                 76.1249(36)
_cell_angle_gamma                111.6612(34)
_cell_formula_units_Z            2
_cell_length_a                   4.63647(15)
_cell_length_b                   11.68659(49)
_cell_length_c                   17.78582(64)
_cell_measurement_temperature    293
_cell_volume                     864.71(6)
_computing_cell_refinement       Topas
_computing_data_collection       Bruker
_computing_data_reduction        none
_computing_structure_refinement  Topas
_computing_structure_solution    Topas
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'high-resolution powder diffractometer'
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.844
_pd_proc_ls_prof_R_factor        0.018
_pd_proc_ls_prof_wR_factor       0.025
_refine_ls_goodness_of_fit_all   2.24
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     168
_refine_ls_R_Fsqd_factor         0.014
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            ic7b00422_si_004.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4345700--4345701.cif.'
_cod_original_cell_volume        864.712(62)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H16.07 Cl1 N5.10 Pd2'
_cod_database_code               4345701
Oxyfluorinated compounds with open structure XI. Interaction between the ULM-3 type framework and linear diamine templates of different chain lengths studied by X-ray diffraction and solid-state nuclear magnetic resonance characterization
Thierry Loiseau; Francis Taulelle; Gerard Ferey; Microporous Materials 5 (1996) 365–379; doi:10.1016/0927-6513(95)00073-9

data_1545752
_publ_section_title
;
 Oxyfluorinated compounds with open structure XI. Interaction between the
 ULM-3 type framework and linear diamine templates of different chain
 lengths studied by X-ray diffraction and solid-state nuclear magnetic
 resonance characterization
;
_journal_name_full               'Microporous Materials'
_journal_page_first              365
_journal_page_last               379
_journal_paper_doi               10.1016/0927-6513(95)00073-9
_journal_volume                  5
_journal_year                    1996
_chemical_formula_sum            'C4 H14 F2 Ga3 N2 O12 P3'
_chemical_formula_weight         622.247
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.075(1)
_cell_length_b                   18.506(3)
_cell_length_c                   16.060(2)
_cell_volume                     2994.4(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.73
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2232
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.033
_cod_data_source_file            Microporous-Materials-1996-5-365-379-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
F2 x atomic coordinates in the paper changed
from 0.8889 to 0.0889 (see phase 2 in the same paper)

;
_cod_original_cell_volume        2994.2(9)
_cod_original_formula_sum        'H14 C4 F2 Ga3 N2 O12 P3'
_cod_database_code               1545752
Oxyfluorinated compounds with open structure XI. Interaction between the ULM-3 type framework and linear diamine templates of different chain lengths studied by X-ray diffraction and solid-state nuclear magnetic resonance characterization
Thierry Loiseau; Francis Taulelle; Gerard Ferey; Microporous Materials 5 (1996) 365–379; doi:10.1016/0927-6513(95)00073-9

data_1545753
_publ_section_title
;
 Oxyfluorinated compounds with open structure XI. Interaction between the
 ULM-3 type framework and linear diamine templates of different chain
 lengths studied by X-ray diffraction and solid-state nuclear magnetic
 resonance characterization
;
_journal_name_full               'Microporous Materials'
_journal_page_first              365
_journal_page_last               379
_journal_paper_doi               10.1016/0927-6513(95)00073-9
_journal_volume                  5
_journal_year                    1996
_chemical_formula_sum            'C5 H16 F2 Ga3 N2 O12 P3'
_chemical_formula_weight         636.273
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.156(3)
_cell_length_b                   18.672(9)
_cell_length_c                   16.367(7)
_cell_volume                     3104(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.53
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1909
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.044
_cod_data_source_file            Microporous-Materials-1996-5-365-379-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3104(4)
_cod_original_formula_sum        'H16 C5 F2 Ga3 N2 O12 P3'
_cod_database_code               1545753
Diammonium hexafluorozirconate
A. Zalkin; D. Eimerl; S. P. Velsko; Acta Crystallographica, Section C 44 (1988) 2050–2051; doi:10.1107/S0108270188008303

data_2020750
_publ_section_title
;
 Diammonium hexafluorozirconate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2050
_journal_page_last               2051
_journal_paper_doi               10.1107/S0108270188008303
_journal_volume                  44
_journal_year                    1988
_chemical_formula_sum            'F6 H8 N2 Zr'
_chemical_formula_weight         241.29
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.398(8)
_cell_length_b                   7.739(3)
_cell_length_c                   11.680(4)
_cell_volume                     1211.1(10)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.836
_exptl_crystal_density_diffrn    2.65
_exptl_crystal_F_000             928
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_number_parameters     215
_refine_ls_number_reflns         6359
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_ref         0.034
_cod_data_source_file            Acta-Cryst-1988-C44-2050-2051.cif
_cod_data_source_block           (NH4)2ZrF6
_cod_depositor_comments
;
More is available being deposited with the British Document
Supply Centre as Supplementary Publication No. SUP 51198 (18pp.).
Copies may be obtained through The Executive Secretary, International
Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England
;
_cod_original_formula_sum        'H8 F6 N2 Zr'
_cod_database_code               2020750
KScF4 : a new ABX4 octahedral cis-trans layered structure
Champarnaud-Mesjard, J. C.; Frit, B.; European Journal of Solid State Inorganic Chemistry 29 (1992) 161–170; doi:

data_4032447
_publ_section_title
;
 KScF4 : a new ABX4 octahedral cis-trans layered structure
;
_journal_name_full
'European Journal of Solid State Inorganic Chemistry'
_journal_page_first              161
_journal_page_last               170
_journal_volume                  29
_journal_year                    1992
_chemical_formula_moiety         'F4 Sc, K'
_chemical_formula_sum            'F4 K Sc'
_chemical_formula_weight         160.05
_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.
_cell_angle_beta                 107.81(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.696(4)
_cell_length_b                   4.044(1)
_cell_length_c                   13.273(3)
_cell_volume                     802.1(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.809
_exptl_crystal_density_diffrn    2.65
_exptl_crystal_density_meas      2.60
_exptl_crystal_F_000             608
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1074
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_gt          0.0220
_cod_data_source_file            EJSSIC-1992-29-161-170.cif
_cod_data_source_block           KScF4
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4032447
Exploration of structural, thermal, vibrational and spectroscopic properties of new noncentrosymmetric double borate Rb3NdB6O12
V.V. Atuchin; A.K. Subanakov; A.S. Aleksandrovsky; B.G. Bazarov; J.G. Bazarova; S.G. Dorzhieva; T.A. Gavrilova; A.S. Krylov; M.S. Molokeev; A.S. Oreshonkov; A.M. Pugachev; Yu.L. Tushinova; A.P. Yelisseyev; Advanced Powder Technology 28 (2017) 1309–1315; doi:10.1016/j.apt.2017.02.019

data_1545793
_publ_section_title
;
 Exploration of structural, thermal, vibrational and spectroscopic
 properties of new noncentrosymmetric double borate Rb3NdB6O12
;
_journal_issue                   5
_journal_name_full               'Advanced Powder Technology'
_journal_page_first              1309
_journal_page_last               1315
_journal_paper_doi               10.1016/j.apt.2017.02.019
_journal_volume                  28
_journal_year                    2017
_chemical_formula_moiety         'B30 Nd5 O60, 15(Rb)'
_chemical_formula_sum            'B30 Nd5 O60 Rb15'
_chemical_formula_weight         3287.55
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.52363(38)
_cell_length_b                   13.52363(38)
_cell_length_c                   31.1617(10)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3.4
_cell_volume                     4935.6(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    44.097
_exptl_crystal_density_diffrn    3.318216
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0207571
_pd_meas_2theta_range_max        100.005247
_pd_meas_2theta_range_min        6.8058677
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 6 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        3.091
_pd_proc_ls_prof_wR_expected     0.964
_pd_proc_ls_prof_wR_factor       4.579
_pd_proc_number_of_points        4490
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   4.750
_refine_ls_R_I_factor            1.75
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Rb3NdB6O12.cif
_cod_data_source_block           a
_cod_original_cell_volume        4935.58(32)
_cod_original_sg_symbol_Hall
;
R 3 2"
;
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_original_formula_sum
;
B30 Nd5 O60 Rb15
;
_cod_database_code               1545793
Microwave synthesis and spectroscopic properties of ternary scheelite-type molybdate phosphors NaSrLa(MoO4)3:Er3+,Yb3+
Chang Sung Lim; Aleksandr S. Aleksandrovsky; Maxim S. Molokeev; Aleksandr S. Oreshonkov; Victor V. Atuchin; Journal of Alloys and Compounds 713 (2017) 156–163; doi:10.1016/j.jallcom.2017.04.060

data_1545795
_publ_section_title
;
 Microwave synthesis and spectroscopic properties of ternary
 scheelite-type molybdate phosphors NaSrLa(MoO4)3:Er3+,Yb3+
;
_journal_issue                   0
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              156
_journal_page_last               163
_journal_paper_doi               10.1016/j.jallcom.2017.04.060
_journal_volume                  713
_journal_year                    2017
_chemical_formula_moiety         'La1.33 Mo4 Na1.33 O16 Sr1.33'
_chemical_formula_sum            'La1.33 Mo4 Na1.33 O16 Sr1.33'
_chemical_formula_weight         972.42
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.36033(10)
_cell_length_b                   5.36033(10)
_cell_length_c                   11.82739(26)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     339.838(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    68.253
_exptl_crystal_density_diffrn    4.751612
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        13.829
_pd_proc_ls_prof_wR_expected     15.320
_pd_proc_ls_prof_wR_factor       19.067
_pd_proc_number_of_points        4000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.245
_refine_ls_R_I_factor            6.60
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            NSLM.cif
_cod_data_source_block           a
_cod_original_cell_volume        339.838(15)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
La1.33 Mo4 Na1.33 O16 Sr1.33
;
_cod_database_code               1545795
Microwave synthesis and spectroscopic properties of ternary scheelite-type molybdate phosphors NaSrLa(MoO4)3:Er3+,Yb3+
Chang Sung Lim; Aleksandr S. Aleksandrovsky; Maxim S. Molokeev; Aleksandr S. Oreshonkov; Victor V. Atuchin; Journal of Alloys and Compounds 713 (2017) 156–163; doi:10.1016/j.jallcom.2017.04.060

data_1545796
_publ_section_title
;
 Microwave synthesis and spectroscopic properties of ternary
 scheelite-type molybdate phosphors NaSrLa(MoO4)3:Er3+,Yb3+
;
_journal_issue                   0
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              156
_journal_page_last               163
_journal_paper_doi               10.1016/j.jallcom.2017.04.060
_journal_volume                  713
_journal_year                    2017
_chemical_formula_moiety         'Er0.27 La1.07 Mo4 O16, 1.333(Na Sr)'
_chemical_formula_sum            'Er0.27 La1.07 Mo4 Na1.33 O16 Sr1.33'
_chemical_formula_weight         980.04
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.34061(11)
_cell_length_b                   5.34061(11)
_cell_length_c                   11.77693(24)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     335.903(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    66.256
_exptl_crystal_density_diffrn    4.844663
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no preferred orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        12.084
_pd_proc_ls_prof_wR_expected     14.697
_pd_proc_ls_prof_wR_factor       17.010
_pd_proc_number_of_points        4000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.157
_refine_ls_R_I_factor            4.11
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            NSLM_0p2Er.cif
_cod_data_source_block           a
_cod_original_cell_volume        335.902(15)
_cod_original_sg_symbol_Hall
;
-I 4ad
;
_cod_original_sg_symbol_H-M      I41/a
_cod_original_formula_sum
;
Er0.27 La1.07 Mo4 Na1.33 O16 Sr1.33
;
_cod_database_code               1545796