LMucko/crystallography-open-database huggingface dataset:
Characterization of the Thermally Induced Topochemical Solid-State Transformation of NH4[N(CN)2] into NCNC(NH2)2 by Means of X-ray and Neutron Diffraction as Well as Raman and Solid-State NMR Spectroscopy
Bettina V. Lotsch; Jürgen Senker; Wolfgang Schnick; Inorganic Chemistry 43 (2004) 895–904; doi:10.1021/ic034984f

data_4310585
_publ_contact_author_email       wolfgang.schnick@uni-muenchen.de
_publ_contact_author_fax         089/2180-77440
_publ_contact_author_name        W.Schnick
_publ_section_title
;
 Characterization of the Thermally Induced Topochemical Solid-State
 Transformation of NH4[N(CN)2] into NCNC(NH2)2 by Means of X-ray and
 Neutron Diffraction as Well as Raman and Solid-State NMR Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              895
_journal_page_last               904
_journal_paper_doi               10.1021/ic034984f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C2 D4 N4'
_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'
_audit_creation_date             'Mar 14 12:14:49'
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' Mar 14 12:14:49 2003   Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.5962(23)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.73275(10)
_cell_length_b                   12.31771(29)
_cell_length_c                   9.13033(27)
_cell_volume                     419.640(19)
_computing_structure_refinement  GSAS
_pd_block_id                     'Mar 14 12:14:49 |PHASE_1||'
_pd_phase_name                   NH4dca
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_number_parameters     87
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            ic034984fsi20030819_115442_1.cif
_cod_data_source_block           BL2810_phase_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4310585
_cod_database_fobs_code          4310585
Characterization of the Thermally Induced Topochemical Solid-State Transformation of NH4[N(CN)2] into NCNC(NH2)2 by Means of X-ray and Neutron Diffraction as Well as Raman and Solid-State NMR Spectroscopy
Bettina V. Lotsch; Jürgen Senker; Wolfgang Schnick; Inorganic Chemistry 43 (2004) 895–904; doi:10.1021/ic034984f

data_4310586
_publ_contact_author_email       wolfgang.schnick@uni-muenchen.de
_publ_contact_author_fax         089/2180-77440
_publ_contact_author_name        W.Schnick
_publ_section_title
;
 Characterization of the Thermally Induced Topochemical Solid-State
 Transformation of NH4[N(CN)2] into NCNC(NH2)2 by Means of X-ray and
 Neutron Diffraction as Well as Raman and Solid-State NMR Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              895
_journal_page_last               904
_journal_paper_doi               10.1021/ic034984f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cl D4 N'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_date             'Mar 14 12:14:49'
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' Mar 14 12:14:49 2003   Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.7155(11)
_cell_length_b                   3.7155
_cell_length_c                   3.7155
_cell_volume                     51.292(15)
_computing_structure_refinement  GSAS
_pd_block_id                     'Mar 14 12:14:49 |PHASE_2||'
_pd_phase_name                   NH4Cl
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_number_parameters     87
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            ic034984fsi20030819_115442_2.cif
_cod_data_source_block           BL2810_phase_2
_cod_original_formula_sum        'D4 N Cl'
_cod_database_code               4310586
_cod_database_fobs_code          4310586
Experimental and Theoretical Investigation on the Relative Stability of the PdS2- and Pyrite-Type Structures of PdSe2
C. Soulard; X. Rocquefelte; P.-E. Petit; M. Evain; S. Jobic; J.-P. Itié; P. Munsch; H.-J. Koo; M.-H. Whangbo; Inorganic Chemistry 43 (2004) 1943–1949; doi:10.1021/ic0352396

data_4310736
_publ_section_title
;
 Experimental and Theoretical Investigation on the Relative Stability of
 the PdS2- and Pyrite-Type Structures of PdSe2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1943
_journal_page_last               1949
_journal_paper_doi               10.1021/ic0352396
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Pd Se2'
_chemical_formula_weight         264.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'Jana2000 Version : 28/01/2002'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7457
_cell_length_b                   5.8679
_cell_length_c                   7.6946
_cell_volume                     259.425
_computing_data_reduction        Jana2000
_computing_publication_material  Jana2000
_computing_structure_refinement  Jana2000
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.765
_exptl_crystal_F_000             456
_refine_ls_extinction_coef       0.57(4)
_refine_ls_extinction_method     'B-C type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_gt    0.94
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_number_parameters     17
_refine_ls_number_reflns         801
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                630
_reflns_number_total             801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0352396si20040127_123902.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        259.4249
_cod_original_formula_sum        'Pd1 Se2'
_cod_database_code               4310736
_cod_database_fobs_code          4310736
Synthesis and Crystal Structure of Barium Thioborate Ba7(BS3)4S
Youngsik Kim; Steve W. Martin; Inorganic Chemistry 43 (2004) 2773–2775; doi:10.1021/ic035454m

data_4310948
_publ_section_title
;
 Synthesis and Crystal Structure of Barium Thioborate Ba7(BS3)4S
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2773
_journal_page_last               2775
_journal_paper_doi               10.1021/ic035454m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_structural     Ba7(BS3)4S
_chemical_formula_sum            'B4 Ba7 S13'
_chemical_formula_weight         1421.391
_chemical_formula_weight_meas    1421.400
_chemical_name_common            'Barium thioborate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_date             103-12-03
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             103-12-03
_cell_angle_alpha                90.000
_cell_angle_beta                 90.095(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.1750(15)
_cell_length_b                   23.970(4)
_cell_length_c                   10.1692(15)
_cell_volume                     2480.2(7)
_refine_ls_R_factor_all          0.032
_cod_data_source_file            ic035454msi20031205_041108.cif
_cod_data_source_block           mar01
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11
;
_cod_original_formula_sum        'Ba7 B4 S13'
_cod_database_code               4310948
Crystallographic, Electronic, and Magnetic Studies of ζ2-GaM (M = Cr, Mn or Fe): Trends in Itinerant Magnetism
Olivier Gourdon; Sergey L. Bud'ko; Darrick Williams; Gordon J. Miller; Inorganic Chemistry 43 (2004) 3210–3218; doi:10.1021/ic035419f

data_4311009
_publ_section_title
;
 Crystallographic, Electronic, and Magnetic Studies of \z2-GaM (M = Cr, Mn
 or Fe): Trends in Itinerant Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3210
_journal_page_last               3218
_journal_paper_doi               10.1021/ic035419f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Fe39 Ga39'
_chemical_formula_weight         1632.4
_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                   12.43682
_cell_length_b                   12.43682
_cell_length_c                   7.764229
_cell_volume                     1040.034
_diffrn_measurement_device_type  unknown
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    43.986
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.605
_refine_ls_number_parameters     26
_refine_ls_number_reflns         212
_reflns_observed_criterion       I>?\s(I)
_cod_data_source_file            ic035419fsi20040218_045247.cif
_cod_data_source_block           cmpd1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1040.035
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ga39 Fe39'
_cod_database_code               4311009
Crystallographic, Electronic, and Magnetic Studies of ζ2-GaM (M = Cr, Mn or Fe): Trends in Itinerant Magnetism
Olivier Gourdon; Sergey L. Bud'ko; Darrick Williams; Gordon J. Miller; Inorganic Chemistry 43 (2004) 3210–3218; doi:10.1021/ic035419f

data_4311010
_publ_section_title
;
 Crystallographic, Electronic, and Magnetic Studies of \z2-GaM (M = Cr, Mn
 or Fe): Trends in Itinerant Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3210
_journal_page_last               3218
_journal_paper_doi               10.1021/ic035419f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cr39 Ga39'
_chemical_formula_weight         1632.4
_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                   12.625(8)
_cell_length_b                   12.625(8)
_cell_length_c                   7.785(10)
_cell_volume                     1074.6(17)
_diffrn_measurement_device_type  unknown
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    103.396
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.702
_refine_ls_number_parameters     26
_refine_ls_number_reflns         216
_reflns_observed_criterion       I>?\s(I)
_cod_data_source_file            ic035419fsi20040218_045307.cif
_cod_data_source_block           cmpd2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1076.0
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ga39 Cr39'
_cod_database_code               4311010
Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns, Compartments, and 3D-Networks,
Rolf W. Saalfrank; Christian Deutscher; Stefan Sperner; Takayuki Nakajima; Ayuk M. Ako; Eveline Uller; Frank Hampel; Frank W. Heinemann; Inorganic Chemistry 43 (2004) 4372–4382; doi:10.1021/ic049799w

data_4311291
_publ_contact_author             'Dr. Frank Hampel'
_publ_contact_author_email       hampel@organik.uni-erlangen.de
_publ_section_title
;
 Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns,
 Compartments, and 3D-Networks,
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4372
_journal_page_last               4382
_journal_paper_doi               10.1021/ic049799w
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C90 H102 Cl6 Fe6 N6 O12, 6(O)'
_chemical_formula_sum            'C90 H102 Cl6 Fe6 N6 O18'
_chemical_formula_weight         2103.58
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   30.060(3)
_cell_length_b                   30.060(3)
_cell_length_c                   12.127(2)
_cell_measurement_temperature    173
_cell_volume                     9490(2)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process ' ?'
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             3258
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            ic049799wsi20040216_012135_25.cif
_cod_data_source_block           aka03
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4311291
Synthesis and Crystal Structure of Lithium Beryllium Deuteride Li2BeD4
Boris M. Bulychev; Roman V. Shpanchenko; Evgeny V. Antipov; Denis V. Sheptyakov; Svetlana N. Bushmeleva; Anatoly M. Balagurov; Inorganic Chemistry 43 (2004) 6371–6376; doi:10.1021/ic049267f

data_4311660
_publ_contact_author_address
'Department of Chemistry, Moscow State University, 119992 Moscow, Russia'
_publ_contact_author_email       shpanchenko@icr.chem.msu.ru
_publ_contact_author_fax         7-(095)-9394788
_publ_contact_author_name        'Roman V. Shpanchenko'
_publ_contact_author_phone       7-(095)-9393490
_publ_section_title
;
 Synthesis and Crystal Structure of Lithium Beryllium Deuteride Li2BeD4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6371
_journal_page_last               6376
_journal_paper_doi               10.1021/ic049267f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'D4 Be 2(Li)'
_chemical_formula_structural     'Li2 [Be D4]'
_chemical_formula_sum            'Be D4 Li2'
_chemical_formula_weight         30.95
_chemical_name_systematic        'Lithium Beryllium Deuteride'
_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'
_audit_author_name               Li2BeH4
_audit_creation_date             2004-05-29T17:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-05-29T17:52  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.5772(13)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   7.06228(9)
_cell_length_b                   8.33780(10)
_cell_length_c                   8.34652(10)
_cell_measurement_temperature    293
_cell_volume                     490.518(10)
_computing_structure_refinement  GSAS
_pd_block_id                     2004-05-29T19:48|FINAL_phase1|Li2BeH4||
_pd_char_colour                  White
_pd_phase_name                   Li2BeD4
_pd_proc_ls_prof_R_factor        0.0624
_pd_proc_ls_prof_wR_factor       0.0514
_refine_ls_goodness_of_fit_all   1.56
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.17
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            ic049267fsi20040605_090318.cif
_cod_data_source_block           FINAL_phase_1
_cod_original_cell_volume        490.52(1)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4311660
_cod_database_fobs_code          4311660
Rational Design and Crystal Structure Determination of a 3-D Metal-Organic Jungle-Gym-like Open Framework
Ryo Kitaura; Fumiyasu Iwahori; Ryotaro Matsuda; Susumu Kitagawa; Yoshiki Kubota; Masaki Takata; Tatsuo C. Kobayashi; Inorganic Chemistry 43 (2004) 6522–6524; doi:10.1021/ic049005d

data_4311730
_publ_contact_author_email       kitagawa@sbchem.kyoto-u.ac.jp
_publ_contact_author_fax         ' +81-75-753-4979 '
_publ_contact_author_name        ' Susumu Kitagawa'
_publ_contact_author_phone       ' +81-75-753-5652 '
_publ_section_title
;
 Rational Design and Crystal Structure Determination of a 3-D
 Metal-Organic Jungle-Gym-like Open Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6522
_journal_page_last               6524
_journal_paper_doi               10.1021/ic049005d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C22 H12 Cu2 F8 N2 O8'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_creation_date             2004-03-17
_audit_creation_method           'Converted from *.lst using lst2cif'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   10.8660(2)
_cell_length_b                   10.86600
_cell_length_c                   9.6705(5)
_cell_volume                     1141.80(6)
_diffrn_ambient_temperature      298
_diffrn_detector                 'imaging plate'
_diffrn_measurement_device_type  debye-scherrer
_diffrn_radiation_monochromator  'Si crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90229
_pd_block_id
2004-03-17|PHASE_01|..creator_name..|..instr_name..
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        50.000
_pd_meas_2theta_range_min        2.400
_pd_meas_number_of_points        4761
_pd_meas_scan_method             step
_pd_phase_name                   2
_pd_proc_ls_background_function
;
at first background curve was provided by 
cubic spline, and the curve was refined to fit the experimental data.
;
_pd_proc_ls_profile_function     Split-Pearson
_pd_proc_ls_prof_R_factor        0.019
_pd_proc_ls_prof_wR_expected     0.013
_pd_proc_ls_prof_wR_factor       0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.41
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    12
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ic049005drom20040723_121703.cif
_cod_data_source_block           RIETAN_phase_1
_cod_original_cell_volume        1141.79(7)
_cod_original_formula_sum        'C22 H12 Cu2 F8 N2 O8 '
_cod_database_code               4311730