LMucko/crystallography-open-database huggingface dataset:
Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5
Patrick M. Woodward; Emmanuelle Suard; Pavel Karen; Journal of the American Chemical Society 125 (2003) 8889–8899; doi:10.1021/ja034813+

data_4113941
_publ_section_title
;
 Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell
 Perovskite Series between NdBaFe2O5 and HoBaFe2O5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8889
_journal_page_last               8899
_journal_paper_doi               10.1021/ja034813+
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            Fe
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   2.87142(20)
_cell_length_b                   2.87142
_cell_length_c                   2.87142
_cell_volume                     23.6750(16)
_pd_block_id                     |PHASE_3||
_pd_phase_name                   Iron
_cod_data_source_file            ja0348132Bsi20030304_041321_26.cif
_cod_data_source_block           ND_450K_phase_3
_cod_database_code               4113941
A Heterocyclic Peptide Nanotube
W. Seth Horne; C. David Stout; M. Reza Ghadiri; Journal of the American Chemical Society 125 (2003) 9372–9376; doi:10.1021/ja034358h

data_4114024
_publ_section_title
;
 A Heterocyclic Peptide Nanotube
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9372
_journal_page_last               9376
_journal_paper_doi               10.1021/ja034358h
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H52 N10 O5'
_chemical_formula_sum            'C38 H52 N10 O5'
_chemical_formula_weight         728.9
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                83.30(10)
_cell_angle_beta                 72.61(10)
_cell_angle_gamma                81.11(10)
_cell_formula_units_Z            1
_cell_length_a                   5.510(10)
_cell_length_b                   12.590(10)
_cell_length_c                   14.170(10)
_cell_volume                     924(2)
_computing_cell_refinement       'Crystal Clear (MSC)'
_computing_data_collection       'Crystal Clear (MSC)'
_computing_data_reduction        'Crystal Clear (MSC)'
_computing_molecular_graphics    XtalView
_computing_structure_refinement  CCP4
_computing_structure_solution    CCP4
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_colour            colorless
_exptl_crystal_description       needle
_cod_data_source_file            ja034358hsi20030127_010431.cif
_cod_data_source_block           dlf_p
_cod_database_code               4114024
CIT-1: A New Molecular Sieve with Intersecting Pores Bounded by 10- and 12-Rings
Lobo, R. F.; Davis, M. E.; J. Am. Chem. Soc. 117 (1995) 3766–3779; doi:10.1021/ja00118a013

data_4114080
_publ_section_title
;
 CIT-1: A New Molecular Sieve with Intersecting Pores Bounded by 10- and
 12-Rings
;
_journal_name_full               'J. Am. Chem. Soc.'
_journal_page_first              3766
_journal_page_last               3779
_journal_paper_doi               10.1021/ja00118a013
_journal_volume                  117
_journal_year                    1995
_chemical_formula_sum            'O112 Si56'
_chemical_name_systematic        CIT-1
_space_group_IT_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                 68.913
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.6242
_cell_length_b                   13.3503
_cell_length_c                   12.3642
_cell_volume                     3484.402
_cod_data_source_file            CT1.cif
_cod_data_source_block           CON
_cod_original_sg_symbol_H-M      C12/m1
_cod_original_formula_sum        'Si56 O112'
_cod_database_code               4114080
Synthesis of Both Enantiomers of a P-Chirogenic 1,2-Bisphospholanoethane Ligand via Convergent Routes and Application to Rhodium-Catalyzed Asymmetric Hydrogenation of CI-1008 (Pregabalin)
Garrett Hoge; Journal of the American Chemical Society 125 (2003) 10219–10227; doi:10.1021/ja034715o

data_4114083
_publ_section_title
;
 Synthesis of Both Enantiomers of a P-Chirogenic 1,2-Bisphospholanoethane
 Ligand via Convergent Routes and Application to Rhodium-Catalyzed
 Asymmetric Hydrogenation of CI-1008 (Pregabalin)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10219
_journal_page_last               10227
_journal_paper_doi               10.1021/ja034715o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C15 H30 B O3 P'
_chemical_formula_weight         664.29
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.3(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.36(5)
_cell_length_b                   6.58(5)
_cell_length_c                   20.31(5)
_cell_volume                     1860(16)
_computing_cell_refinement       CAD4
_computing_data_collection       'Enraf Nonius CAD4'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.00705
_diffrn_orient_matrix_UB_12      0.00405
_diffrn_orient_matrix_UB_13      -0.04774
_diffrn_orient_matrix_UB_21      -0.03603
_diffrn_orient_matrix_UB_22      0.13142
_diffrn_orient_matrix_UB_23      -0.00755
_diffrn_orient_matrix_UB_31      0.06178
_diffrn_orient_matrix_UB_32      0.07628
_diffrn_orient_matrix_UB_33      0.01562
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.07
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_cod_data_source_file            ja034715osi20030219_064839.cif
_cod_data_source_block           acid
_cod_original_cell_volume        1859.34
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C15 H30 B P O3'
_cod_database_code               4114083
Structure determination of LixTiS2 by neutron diffraction
Dahn, J.R.; McKinnon, W.R.; Haering, R.R.; Buyers, W.J.L.; Powell, B.M.; Canadian Journal of Physics 58 (1980) 207–213; doi:10.1139/p80-033

data_1508368
_publ_section_title
;
 Structure determination of LixTiS2 by neutron diffraction
;
_journal_name_full
;
Canadian Journal of Physics
;
_journal_page_first              207
_journal_page_last               213
_journal_paper_doi               10.1139/p80-033
_journal_volume                  58
_journal_year                    1980
_chemical_formula_structural     LiTiS2
_chemical_formula_sum            'Li S2 Ti'
_chemical_name_systematic        'lithium Titanium sulfide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_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                   3.4079(4)
_cell_length_b                   3.4079(4)
_cell_length_c                   5.6989(6)
_cell_volume                     57.319(11)
_cod_data_source_file            LiTiS2_P-3m_DC112.cif
_cod_data_source_block           chateigner
_cod_original_formula_sum        'S2 Ti Li'
_cod_database_code               1508368
Crystal structure of ferroelectric LiH3(SeO3)2
Vedam, K.; Okaya, Y.; Pepinsky, R.; Physical Review 119 (1960) 1252–1255; doi:10.1103/PhysRev.119.1252

data_1508402
_publ_section_title
;
 Crystal structure of ferroelectric LiH3(SeO3)2
;
_journal_issue                   4
_journal_name_full               'Physical Review'
_journal_page_first              1252
_journal_page_last               1255
_journal_paper_doi               10.1103/PhysRev.119.1252
_journal_volume                  119
_journal_year                    1960
_chemical_formula_structural     'Li H3 (Se O3)2'
_chemical_formula_sum            'H3 Li O6 Se2'
_chemical_name_systematic        'Lithium Trihydrogen Bis(selenate(IV))'
_space_group_IT_number           7
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 105.2
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.25(8)
_cell_length_b                   7.88(6)
_cell_length_c                   5.43(3)
_cell_volume                     258(4)
_cod_data_source_file            LiH3SeO32_Pn_chateigner_DC147.cif
_cod_data_source_block           chateigner_1508402
_cod_original_cell_volume        258.34
_cod_original_formula_sum        'H3 Li1 O6 Se2'
_cod_database_code               1508402
Ti Location in the MFI Framework of Ti-Silicalite-1: A Neutron Powder Diffraction Study
Carlo Lamberti; Silvia Bordiga; Adriano Zecchina; Gilberto Artioli; Gianluigi Marra; Guido Spanò; Journal of the American Chemical Society 123 (2001) 2204–2212; doi:10.1021/ja003657t

data_4115456
_publ_section_title
;
 Ti Location in the MFI Framework of Ti-Silicalite-1: A Neutron Powder
 Diffraction Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2204
_journal_page_last               2212
_journal_paper_doi               10.1021/ja003657t
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'O2 Si'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            96
_cell_length_a                   20.11351(22)
_cell_length_b                   19.92999(26)
_cell_length_c                   13.40977(19)
_cell_volume                     5375.47(12)
_computing_structure_refinement  GSAS
_pd_block_id                     2000-10-09T13:50|PHASE_1||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        5820
_pd_phase_name                   silicalite-ortho
_pd_proc_number_of_points        5820
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_number_parameters     156
_refine_ls_number_restraints     48
_refine_ls_shift/esd_max         .13
_refine_ls_shift/esd_mean        .02
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_cod_data_source_file            ja003657t_1.cif
_cod_data_source_block           A120
_cod_original_formula_sum        'Si O2'
_cod_database_code               4115456
_cod_database_fobs_code          4115456
_pd_instr_radiation_probe        neutron
Ti Location in the MFI Framework of Ti-Silicalite-1: A Neutron Powder Diffraction Study
Carlo Lamberti; Silvia Bordiga; Adriano Zecchina; Gilberto Artioli; Gianluigi Marra; Guido Spanò; Journal of the American Chemical Society 123 (2001) 2204–2212; doi:10.1021/ja003657t

data_4115457
_publ_section_title
;
 Ti Location in the MFI Framework of Ti-Silicalite-1: A Neutron Powder
 Diffraction Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2204
_journal_page_last               2212
_journal_paper_doi               10.1021/ja003657t
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'O2 Si'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            96
_cell_length_a                   20.07147(28)
_cell_length_b                   19.90742(32)
_cell_length_c                   13.38532(23)
_cell_volume                     5348.39(15)
_computing_structure_refinement  GSAS
_pd_block_id                     2000-10-09T13:58|PHASE_1||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        5897
_pd_phase_name                   silicalite-ortho
_pd_proc_number_of_points        5897
_refine_ls_goodness_of_fit_all   1.54
_refine_ls_number_parameters     156
_refine_ls_number_restraints     48
_refine_ls_shift/esd_max         .11
_refine_ls_shift/esd_mean        .02
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_cod_data_source_file            ja003657t_2.cif
_cod_data_source_block           A500
_cod_original_formula_sum        'Si O2'
_cod_database_code               4115457
_cod_database_fobs_code          4115457
_pd_instr_radiation_probe        neutron
Ti Location in the MFI Framework of Ti-Silicalite-1: A Neutron Powder Diffraction Study
Carlo Lamberti; Silvia Bordiga; Adriano Zecchina; Gilberto Artioli; Gianluigi Marra; Guido Spanò; Journal of the American Chemical Society 123 (2001) 2204–2212; doi:10.1021/ja003657t

data_4115458
_publ_section_title
;
 Ti Location in the MFI Framework of Ti-Silicalite-1: A Neutron Powder
 Diffraction Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2204
_journal_page_last               2212
_journal_paper_doi               10.1021/ja003657t
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'O2 Si'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            96
_cell_length_a                   20.12825(31)
_cell_length_b                   19.9449(4)
_cell_length_c                   13.41945(26)
_cell_volume                     5387.32(17)
_computing_structure_refinement  GSAS
_pd_block_id                     2000-10-09T13:43|PHASE_1||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        5734
_pd_phase_name                   silicalite-ortho
_pd_proc_number_of_points        5734
_refine_ls_goodness_of_fit_all   1.57
_refine_ls_number_parameters     156
_refine_ls_number_restraints     48
_refine_ls_shift/esd_max         .11
_refine_ls_shift/esd_mean        .02
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_cod_data_source_file            ja003657t_3.cif
_cod_data_source_block           B120
_cod_original_formula_sum        'Si O2'
_cod_database_code               4115458
_cod_database_fobs_code          4115458
_pd_instr_radiation_probe        neutron
Expanded Prussian Blue Analogues Incorporating [Re6Se8(CN)6]3-/4- Clusters: Adjusting Porosity via Charge Balance
Miriam V. Bennett; Laurance G. Beauvais; Matthew P. Shores; Jeffrey R. Long; Journal of the American Chemical Society 123 (2001) 8022–8032; doi:10.1021/ja0110473

data_4115657
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jlong@cchem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 Expanded Prussian Blue Analogues Incorporating [Re6Se8(CN)6]3-/4-
 Clusters: Adjusting Porosity via Charge Balance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8022
_journal_page_last               8032
_journal_paper_doi               10.1021/ja0110473
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C4 N4 Ni O11.45 Re4 Se5.33'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.23659(21)
_cell_length_b                   14.23659
_cell_length_c                   14.23659
_cell_volume                     2885.48(4)
_computing_structure_refinement  GSAS
_pd_block_id                     'Jun 11 11:46:10 |PHASE_1||'
_pd_phase_name                   nicepb
_refine_ls_number_parameters     33
_refine_ls_number_restraints     10
_refine_ls_shift/esd_max         1.24
_refine_ls_shift/esd_mean        0.08
_reflns_d_resolution_high        0.863
_reflns_d_resolution_low         8.219
_reflns_limit_h_max              19
_reflns_limit_h_min              1
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_observed          157
_cod_data_source_file            ja0110473_3.cif
_cod_data_source_block           NICEPB_phase_1
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_formula_sum        'Re4 Se5.33 Ni C4 N4 O11.45'
_cod_database_code               4115657
_cod_database_fobs_code          4115657
Expanded Prussian Blue Analogues Incorporating [Re6Se8(CN)6]3-/4- Clusters: Adjusting Porosity via Charge Balance
Miriam V. Bennett; Laurance G. Beauvais; Matthew P. Shores; Jeffrey R. Long; Journal of the American Chemical Society 123 (2001) 8022–8032; doi:10.1021/ja0110473

data_4115658
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jlong@cchem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 Expanded Prussian Blue Analogues Incorporating [Re6Se8(CN)6]3-/4-
 Clusters: Adjusting Porosity via Charge Balance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8022
_journal_page_last               8032
_journal_paper_doi               10.1021/ja0110473
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C6 Ga N6 O8 Re6 Se8'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.13025(12)
_cell_length_b                   14.13025
_cell_length_c                   14.13025
_cell_volume                     2821.30(2)
_computing_structure_refinement  GSAS
_pd_block_id                     'Jun 11 12:01:55 |PHASE_1||'
_pd_phase_name                   gapb
_refine_ls_number_parameters     30
_refine_ls_number_restraints     7
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.00
_reflns_d_resolution_high        0.741
_reflns_d_resolution_low         8.158
_reflns_limit_h_max              21
_reflns_limit_h_min              1
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_observed          232
_cod_data_source_file            ja0110473_4.cif
_cod_data_source_block           GAPB_phase_1
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_formula_sum        'Ga Re6 Se8 C6 N6 O8'
_cod_database_code               4115658
_cod_database_fobs_code          4115658
Synthesis and crystal stucture of lithium thioindate
Kish, Z.Z.; Kanishcheva, A.S.; Mikhailov, Yu.N.; Lazarev, V.B.; Semrad, E.E.; Peresh, E.Yu.; Doklady Akademii Nauk SSSR 280 (1985) 398–401; doi:

data_1508502
_publ_section_title
;
 Synthesis and crystal stucture of lithium thioindate
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              398
_journal_page_last               401
_journal_volume                  280
_journal_year                    1985
_chemical_formula_structural     'Li (In S2)'
_chemical_formula_sum            'In Li S2'
_chemical_name_systematic        'Lithium Dithioindate'
_space_group_IT_number           33
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.474(1)
_cell_length_b                   6.887(1)
_cell_length_c                   8.050(1)
_cell_volume                     358.92(9)
_refine_ls_R_factor_all          0.047
_cod_data_source_file            LiInS2_P21nb_DC234.cif
_cod_data_source_block           chateigner_1508502
_cod_original_cell_volume        358.92
_cod_original_formula_sum        'In1 Li1 S2'
_cod_database_code               1508502