LMucko/crystallography-open-database huggingface dataset:
Specific features of magnetic ordering in the SmFeGe2O7 compound
T.V. Drokina; G.A. Petrakovskii; D.A. Velikanov; M.S. Molokeev; Physics of the Solid State 56 (2014) 1131–1136; doi:10.1134/S1063783414060122

data_1529441
_publ_section_title
;
 Specific features of magnetic ordering in the SmFeGe2O7 compound
;
_journal_issue                   6
_journal_name_full               'Physics of the Solid State'
_journal_page_first              1131
_journal_page_last               1136
_journal_paper_doi               10.1134/S1063783414060122
_journal_volume                  56
_journal_year                    2014
_chemical_formula_moiety         'Fe Ge2 O7 Sm'
_chemical_formula_sum            'Fe Ge2 O7 Sm'
_chemical_formula_weight         463.4238
_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                 117.1103(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.17518(18)
_cell_length_b                   6.60803(16)
_cell_length_c                   12.89119(30)
_cell_measurement_temperature    300
_cell_volume                     544.07(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    113.594
_exptl_crystal_density_diffrn    5.658
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.0160811
_pd_meas_2theta_range_max        100.007139
_pd_meas_2theta_range_min        11.9952785
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
no prefered orientation
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        2.848
_pd_proc_ls_prof_wR_expected     3.113
_pd_proc_ls_prof_wR_factor       3.647
_pd_proc_number_of_points        5473
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.172
_refine_ls_R_I_factor            0.82
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            SmFeGe2O7.cif
_cod_data_source_block           a
_cod_original_cell_volume        544.067(24)
_cod_original_sg_symbol_Hall
;
-P 2ybc
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum
;
Fe Ge2 O7 Sm
;
_cod_database_code               1529441
_cod_database_fobs_code          1529441
A zeolite family with expanding structural complexity and embedded isoreticular structures
Guo, Peng; Shin, Jiho; Greenaway, Alex G.; Min, Jung Gi; Su, Jie; Choi, Hyun June; Liu, Leifeng; Cox, Paul A.; Hong, Suk Bong; Wright, Paul A.; Zou, Xiaodong; Nature 524 (2015) 74–78; doi:10.1038/nature14575

data_1529442
_publ_section_title
;
 A zeolite family with expanding structural complexity and embedded
 isoreticular structures
;
_journal_coeditor_notes          ' ?'
_journal_issue                   7563
_journal_name_full               Nature
_journal_page_first              74
_journal_page_last               78
_journal_paper_doi               10.1038/nature14575
_journal_techeditor_notes        ' ?'
_journal_volume                  524
_journal_year                    2015
_chemical_formula_moiety         Si1106Al334O2880,N38C305Na296O812
_chemical_formula_sum            'C305 Al334 N38 Na296 O3692 Si1106'
_chemical_formula_weight         110164.00
_chemical_name_common            as_made_ZSM-25
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   45.0711(3)
_cell_length_b                   45.0711(3)
_cell_length_c                   45.0711(3)
_cell_measurement_temperature    298
_cell_volume                     91557.6(11)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.63248
_exptl_crystal_density_diffrn    1.998
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        45
_pd_meas_2theta_range_min        1.002
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_prof_R_factor        0.04145
_pd_proc_ls_prof_wR_expected     0.01869
_pd_proc_ls_prof_wR_factor       0.05374
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.875
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_restraints     202
_refine_ls_R_Fsqd_factor         0.02492
_refine_ls_shift/su_max          0.002
_reflns_d_resolution_high        0.8170
_reflns_d_resolution_low         31.820
_reflns_limit_h_max              55
_reflns_limit_h_min              0
_reflns_limit_k_max              55
_reflns_limit_k_min              0
_reflns_limit_l_max              54
_reflns_limit_l_min              1
_reflns_number_total             8040
_cod_data_source_file            nature14575-s2.cif
_cod_data_source_block           as_made_ZSM-25
_cod_database_code               1529442
_refine_ls_r_f_factor            0.01105
A zeolite family with expanding structural complexity and embedded isoreticular structures
Guo, Peng; Shin, Jiho; Greenaway, Alex G.; Min, Jung Gi; Su, Jie; Choi, Hyun June; Liu, Leifeng; Cox, Paul A.; Hong, Suk Bong; Wright, Paul A.; Zou, Xiaodong; Nature 524 (2015) 74–78; doi:10.1038/nature14575

data_1529443
_publ_section_title
;
 A zeolite family with expanding structural complexity and embedded
 isoreticular structures
;
_journal_coeditor_notes          ' ?'
_journal_issue                   7563
_journal_name_full               Nature
_journal_page_first              74
_journal_page_last               78
_journal_paper_doi               10.1038/nature14575
_journal_techeditor_notes        ' ?'
_journal_volume                  524
_journal_year                    2015
_chemical_formula_moiety         Si1115Al325O2880,Na285O846
_chemical_formula_sum            'Al325 Na285 O3726 Si1115'
_chemical_formula_weight         106246
_chemical_name_common            calcinedhy_drated_ZSM-25
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   44.9242(16)
_cell_length_b                   44.9242(16)
_cell_length_c                   44.9242(16)
_cell_measurement_temperature    298
_cell_volume                     90665(6)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    1.998
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        84
_pd_meas_2theta_range_min        5
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_prof_R_factor        0.02654
_pd_proc_ls_prof_wR_expected     0.880
_pd_proc_ls_prof_wR_factor       0.03403
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.869
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0109
_refine_ls_R_Fsqd_factor         0.00532
_refine_ls_shift/su_max          0.002
_cod_data_source_file            nature14575-s2.cif
_cod_data_source_block           calcined_ZSM-25
_cod_original_formula_sum        Al325Na285O3726Si1115
_cod_database_code               1529443
A zeolite family with expanding structural complexity and embedded isoreticular structures
Guo, Peng; Shin, Jiho; Greenaway, Alex G.; Min, Jung Gi; Su, Jie; Choi, Hyun June; Liu, Leifeng; Cox, Paul A.; Hong, Suk Bong; Wright, Paul A.; Zou, Xiaodong; Nature 524 (2015) 74–78; doi:10.1038/nature14575

data_1529444
_publ_section_title
;
 A zeolite family with expanding structural complexity and embedded
 isoreticular structures
;
_journal_issue                   7563
_journal_name_full               Nature
_journal_page_first              74
_journal_page_last               78
_journal_paper_doi               10.1038/nature14575
_journal_volume                  524
_journal_year                    2015
_chemical_formula_moiety         ' Al638Si2002O5280, N56C448Na162Sr210O563'
_chemical_formula_sum            'C448 Al638 N56 Na162 O5843 Si2002 Sr210'
_chemical_formula_weight         195221
_chemical_name_common            ' as made PST-20'
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   55.0437(16)
_cell_length_b                   55.0437(16)
_cell_length_c                   55.0437(16)
_cell_measurement_temperature    100
_cell_volume                     166772(8)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40091
_diffrn_source                   Synchrotron
_diffrn_source_target            Synchrotron
_diffrn_source_type              Synchrotron
_exptl_crystal_density_diffrn    1.944
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        27.5
_pd_meas_2theta_range_min        1.1
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_prof_R_factor        0.05686
_pd_proc_ls_prof_wR_expected     0.01717
_pd_proc_ls_prof_wR_factor       0.07907
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.031
_refine_ls_R_Fsqd_factor         0.0485
_refine_ls_shift/su_max          0.001
_cod_data_source_file            nature14575-s2.cif
_cod_data_source_block           as_made_PST_20
_cod_database_code               1529444
A zeolite family with expanding structural complexity and embedded isoreticular structures
Guo, Peng; Shin, Jiho; Greenaway, Alex G.; Min, Jung Gi; Su, Jie; Choi, Hyun June; Liu, Leifeng; Cox, Paul A.; Hong, Suk Bong; Wright, Paul A.; Zou, Xiaodong; Nature 524 (2015) 74–78; doi:10.1038/nature14575

data_1529445
_publ_section_title
;
 A zeolite family with expanding structural complexity and embedded
 isoreticular structures
;
_journal_issue                   7563
_journal_name_full               Nature
_journal_page_first              74
_journal_page_last               78
_journal_paper_doi               10.1038/nature14575
_journal_volume                  524
_journal_year                    2015
_chemical_formula_moiety         Al631Si2009O5280,N56C448Na560Sr11O586
_chemical_formula_sum            'C448 Al638 N56 Na560 O5866 Si2002 Sr11'
_chemical_formula_weight         187285.41
_chemical_name_common            Na_exchanged_PST_20
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   55.0664(7)
_cell_length_b                   55.0664(7)
_cell_length_c                   55.0664(7)
_cell_measurement_temperature    100
_cell_volume                     166978(4)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.40091
_diffrn_source                   Synchrotron
_diffrn_source_target            Synchrotron
_diffrn_source_type              Synchrotron
_exptl_crystal_density_diffrn    1.862
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        27.5
_pd_meas_2theta_range_min        1
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_prof_R_factor        0.06528
_pd_proc_ls_prof_wR_expected     0.02460
_pd_proc_ls_prof_wR_factor       0.08828
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.589
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_restraints     318
_refine_ls_R_Fsqd_factor         0.05625
_refine_ls_shift/su_max          0.001
_cod_data_source_file            nature14575-s2.cif
_cod_data_source_block           Na_exchanged_PST20
_cod_database_code               1529445
_refine_ls_r_f_factor            0.03625
X-Ray and Magnetic Measurements of TmFeTi2O7
T.V. Drokina; G.A. Petrakovskii; D.A. Velikanov; M.S. Molokeev; Solid State Phenomena 215 (2014) 470–473; doi:10.4028/www.scientific.net/SSP.215.470

data_1529459
_publ_section_title
;
 X-Ray and Magnetic Measurements of TmFeTi2O7
;
_journal_issue                   0
_journal_name_full               'Solid State Phenomena'
_journal_page_first              470
_journal_page_last               473
_journal_paper_doi               10.4028/www.scientific.net/SSP.215.470
_journal_volume                  215
_journal_year                    2014
_chemical_formula_moiety         'Fe12.22 O56 Ti11.78 Tm8'
_chemical_formula_sum            'Fe12.22 O56 Ti11.78 Tm8'
_chemical_formula_weight         3493.80
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2b 2ac'
_symmetry_space_group_name_H-M   'P c n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.819765(95)
_cell_length_b                   13.52645(12)
_cell_length_c                   7.327511(65)
_cell_measurement_temperature    300
_cell_volume                     973.288(15)
_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    88.451
_exptl_crystal_density_diffrn    5.961
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        140.000349
_pd_meas_2theta_range_min        5
_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        1.913
_pd_proc_ls_prof_wR_expected     2.014
_pd_proc_ls_prof_wR_factor       2.430
_pd_proc_number_of_points        8437.5218
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.206
_refine_ls_R_I_factor            0.84
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            TmFeTi2O7.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-P 2b 2ac
;
_cod_original_sg_symbol_H-M      Pcnb
_cod_original_formula_sum
;
Fe12.22 O56 Ti11.78 Tm8
;
_cod_database_code               1529459
_cod_database_fobs_code          1529459
Discovery of New Solid Solution Phosphors via Cation Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba) Quasi-Binary Sets
Haipeng Ji; Zhaohui Huang; Zhiguo Xia; Maxim S. Molokeev; Victor V. Atuchin; Minghao Fang; Yangai Liu; The Journal of Physical Chemistry C 119 (2015) 2038–2045; doi:10.1021/jp509743r

data_1529460
_publ_section_title
;
 Discovery of New Solid Solution Phosphors via Cation
 Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba)
 Quasi-Binary Sets
;
_journal_issue                   0
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              2038
_journal_page_last               2045
_journal_paper_doi               10.1021/jp509743r
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         '2(O4 P), 3(Ba)'
_chemical_formula_sum            'Ba3 O8 P2'
_chemical_formula_weight         601.93
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.60190(32)
_cell_length_b                   5.60190(32)
_cell_length_c                   20.9878(12)
_cell_measurement_temperature    300
_cell_volume                     570.39(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    123.701
_exptl_crystal_density_diffrn    5.257033
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_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        9.409
_pd_proc_ls_prof_wR_expected     6.138
_pd_proc_ls_prof_wR_factor       13.386
_pd_proc_number_of_points        10500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.181
_refine_ls_R_I_factor            3.32
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Ba3PO42_Eu.cif
_cod_data_source_block           a
_cod_original_cell_volume        570.385(72)
_cod_original_sg_symbol_Hall
;
-R 3 2"
;
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum
;
Ba3 O8 P2
;
_cod_database_code               1529460
Discovery of New Solid Solution Phosphors via Cation Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba) Quasi-Binary Sets
Haipeng Ji; Zhaohui Huang; Zhiguo Xia; Maxim S. Molokeev; Victor V. Atuchin; Minghao Fang; Yangai Liu; The Journal of Physical Chemistry C 119 (2015) 2038–2045; doi:10.1021/jp509743r

data_1529461
_publ_section_title
;
 Discovery of New Solid Solution Phosphors via Cation
 Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba)
 Quasi-Binary Sets
;
_journal_issue                   0
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              2038
_journal_page_last               2045
_journal_paper_doi               10.1021/jp509743r
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'O4 P, 0.81(Ba), 0.69(Sr)'
_chemical_formula_sum            'Ba0.81 O4 P Sr0.69'
_chemical_formula_weight         266.79
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.54011(24)
_cell_length_b                   5.54011(24)
_cell_length_c                   20.6573(11)
_cell_measurement_temperature    300
_cell_volume                     549.09(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    84.551
_exptl_crystal_density_diffrn    4.840425
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        110
_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        11.915
_pd_proc_ls_prof_wR_expected     5.986
_pd_proc_ls_prof_wR_factor       17.141
_pd_proc_number_of_points        10500
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.863
_refine_ls_R_I_factor            5.77
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            Ba2SrPO42_Eu.cif
_cod_data_source_block           a
_cod_original_cell_volume        549.088(56)
_cod_original_sg_symbol_Hall
;
-R 3 2"
;
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum
;
Ba0.81 O4 P Sr0.69
;
_cod_database_code               1529461