LMucko/crystallography-open-database huggingface dataset:
Ordering of Nitrogen in Nickel Nitride Ni3N Determined by Neutron Diffraction
Andreas Leineweber; Herbert Jacobs; Steve Hull; Inorganic Chemistry 40 (2001) 5818–5822; doi:10.1021/ic0104860

data_4320508
_publ_contact_author             'Prof. Dr. Herbert Jacobs'
_publ_contact_author_email       jacobs@pop.uni-dortmund.de
_publ_contact_author_fax         '+49 231 755 5048'
_publ_contact_author_phone       '+49 231 755 3803'
_publ_section_title
;
 Ordering of Nitrogen in Nickel Nitride Ni3N Determined by Neutron
 Diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5818
_journal_page_last               5822
_journal_paper_doi               10.1021/ic0104860
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ni O'
_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                   4.19986(23)
_cell_length_b                   4.19986
_cell_length_c                   4.19986
_cell_volume                     74.081(4)
_computing_structure_refinement  GSAS
_pd_block_id                     2001-05-14T21:24|PHASE_3||
_pd_phase_name                   NiO
_refine_ls_goodness_of_fit_all   1.94
_refine_ls_number_parameters     56
_refine_ls_shift/esd_max         .03
_refine_ls_shift/esd_mean        .01
_cod_data_source_file            ic0104860_24.cif
_cod_data_source_block           275_phase_3
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               4320508
_cod_database_fobs_code          4320508
Ordering of Nitrogen in Nickel Nitride Ni3N Determined by Neutron Diffraction
Andreas Leineweber; Herbert Jacobs; Steve Hull; Inorganic Chemistry 40 (2001) 5818–5822; doi:10.1021/ic0104860

data_4320509
_publ_contact_author             'Prof. Dr. Herbert Jacobs'
_publ_contact_author_email       jacobs@pop.uni-dortmund.de
_publ_contact_author_fax         '+49 231 755 5048'
_publ_contact_author_phone       '+49 231 755 3803'
_publ_section_title
;
 Ordering of Nitrogen in Nickel Nitride Ni3N Determined by Neutron
 Diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5818
_journal_page_last               5822
_journal_paper_doi               10.1021/ic0104860
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'N Ni3'
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   4.63798(5)
_cell_length_b                   4.63798
_cell_length_c                   4.32334
_cell_volume                     80.5393(9)
_computing_structure_refinement  GSAS
_pd_block_id                     2001-05-14T21:27|PHASE_1||
_pd_phase_name                   Ni3N
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_number_parameters     65
_refine_ls_shift/esd_max         .01
_refine_ls_shift/esd_mean        .00
_cod_data_source_file            ic0104860_25.cif
_cod_data_source_block           FREI2_phase_1
_cod_original_formula_sum        'Ni3 N'
_cod_database_code               4320509
_cod_database_fobs_code          4320509
Ordering of Nitrogen in Nickel Nitride Ni3N Determined by Neutron Diffraction
Andreas Leineweber; Herbert Jacobs; Steve Hull; Inorganic Chemistry 40 (2001) 5818–5822; doi:10.1021/ic0104860

data_4320510
_publ_contact_author             'Prof. Dr. Herbert Jacobs'
_publ_contact_author_email       jacobs@pop.uni-dortmund.de
_publ_contact_author_fax         '+49 231 755 5048'
_publ_contact_author_phone       '+49 231 755 3803'
_publ_section_title
;
 Ordering of Nitrogen in Nickel Nitride Ni3N Determined by Neutron
 Diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5818
_journal_page_last               5822
_journal_paper_doi               10.1021/ic0104860
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            Ni
_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                   3.539738(33)
_cell_length_b                   3.539738
_cell_length_c                   3.539738
_cell_volume                     44.3520(4)
_computing_structure_refinement  GSAS
_pd_block_id                     2001-05-14T21:27|PHASE_2||
_pd_phase_name                   Ni
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_number_parameters     65
_refine_ls_shift/esd_max         .01
_refine_ls_shift/esd_mean        .00
_cod_data_source_file            ic0104860_26.cif
_cod_data_source_block           FREI2_phase_2
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               4320510
_cod_database_fobs_code          4320510
Trimerization of NaC2N3 to Na3C6N9 in the Solid: Ab Initio Crystal Structure Determination of Two Polymorphs of NaC2N3 and of Na3C6N9 from X-ray Powder Diffractometry
Barbara Jürgens; Elisabeth Irran; Julius Schneider; Wolfgang Schnick; Inorganic Chemistry 39 (2000) 665–670; doi:10.1021/ic991044f

data_4320809
_publ_contact_author
;
 Wolfgang Schnick
 Department Chemie
 Ludwig-Maximilians-Universitaet Muenchen
 Butenandtstr. 5-13 (Haus D)
 D-81377 Munich, Germany
;
_publ_contact_author_email       wsc@cup.uni-muenchen.de
_publ_contact_author_fax         +49/89/2180-7440
_publ_contact_author_phone       +49/89/2180-7439
_publ_section_title
;
 Trimerization of NaC2N3 to Na3C6N9 in the Solid: Ab Initio Crystal
 Structure Determination of Two Polymorphs of NaC2N3 and of Na3C6N9 from
 X-ray Powder Diffractometry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              665
_journal_page_last               670
_journal_paper_doi               10.1021/ic991044f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Cl Na'
_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                   5.6635(19)
_cell_length_b                   5.6635
_cell_length_c                   5.6635
_cell_volume                     181.66(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      423(2)
_pd_block_id                     PHASE_2
_pd_meas_info_author_name        'Julius Schneider'
_pd_phase_name                   NaCl
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_number_parameters     30
_refine_ls_number_restraints     4
_cod_data_source_file            ic991044f_4.cif
_cod_data_source_block           nac2n3ht_phase_2
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               4320809
_cod_database_fobs_code          4320809
Synthesis and crystal growth of Cs0.8(FeSe0.98)2: a new iron-based superconductor with Tc=27K
Krzton-Maziopa, A.; Shermadini, Z.; Pomjakushina, E.; Pomjakushina, V.; Bendele, M.; Amato, A.; Khasanov, R.; Luetkens, H.; Conder, K.; Journal of Physics: Condensed Matter 23 (2011) 1–4; doi:

data_1501461
_publ_section_title
;
 Synthesis and crystal growth of Cs0.8(FeSe0.98)2: a new iron-based
 superconductor with Tc=27K
;
_journal_name_full
;
Journal of Physics: Condensed Matter
;
_journal_page_first              1
_journal_page_last               4
_journal_volume                  23
_journal_year                    2011
_chemical_formula_structural     'K0.8 (FeSe0.98)2'
_chemical_formula_sum            'Fe2 K0.8 Se1.96'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9092
_cell_length_b                   3.9092
_cell_length_c                   14.1353
_cell_volume                     216.013
_refine_ls_R_factor_all          0.051
_cod_data_source_file            K0.8FeSe0.982.cif
_cod_data_source_block           chateigner1
_cod_original_formula_sum        'K0.8 Fe2 Se1.96'
_cod_database_code               1501461
Synthesis and crystal growth of Cs0.8(FeSe0.98)2: a new iron-based superconductor with Tc=27K
Krzton-Maziopa, A.; Shermadini, Z.; Pomjakushina, E.; Pomjakushina, V.; Bendele, M.; Amato, A.; Khasanov, R.; Luetkens, H.; Conder, K.; Journal of Physics: Condensed Matter 23 (2011) 1–4; doi:

data_1501462
_publ_section_title
;
 Synthesis and crystal growth of Cs0.8(FeSe0.98)2: a new iron-based
 superconductor with Tc=27K
;
_journal_name_full
;
Journal of Physics: Condensed Matter
;
_journal_page_first              1
_journal_page_last               4
_journal_volume                  23
_journal_year                    2011
_chemical_formula_structural     'Cs0.8 (FeSe0.98)2'
_chemical_formula_sum            'Cs0.8 Fe2 Se1.96'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9601
_cell_length_b                   3.9601
_cell_length_c                   15.2846
_cell_volume                     239.699
_cod_data_source_file            Cs0_8FeSe0_982.cif
_cod_data_source_block           chateigner2
_cod_database_code               1501462
Model Complexes for the Active Form of Galactose Oxidase. Physicochemical Properties of Cu(II)- and Zn(II)-Phenoxyl Radical Complexes
Shinobu Itoh; Masayasu Taki; Hideyuki Kumei; Shigehisa Takayama; Shigenori Nagatomo; Teizo Kitagawa; Norio Sakurada; Ryuichi Arakawa; Shunichi Fukuzumi; Inorganic Chemistry 39 (2000) 3708–3711; doi:10.1021/ic9910211

data_4321237
_publ_section_title
;
 Model Complexes for the Active Form of Galactose Oxidase. Physicochemical
 Properties of Cu(II)- and Zn(II)-Phenoxyl Radical Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3708
_journal_page_last               3711
_journal_paper_doi               10.1021/ic9910211
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C31 H41 Cu F6 N4 O P'
_chemical_formula_weight         694.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 111.92(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.393(3)
_cell_length_b                   18.872(5)
_cell_length_c                   15.602(3)
_cell_measurement_temperature    288.2
_cell_volume                     3385.2(14)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4863
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.956
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     645
_refine_ls_number_reflns         4799
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          1.6860
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                4799
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic9910211_3.cif
_cod_data_source_block           taki
_cod_original_cell_volume        3385(1)
_cod_original_formula_sum        'C31 H41 Cu F6 N4 O P '
_cod_database_code               4321237
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system
Lejaeghere, Kurt; Cottenier, Stefaan; Claessens, Serge; Waroquier, Michel; Van Speybroeck, Veronique; Physical Review B 83 (2011) 184201–; doi:10.1103/PhysRevB.83.184201

data_1501463
_publ_section_title
;
 Assessment of a low-cost protocol for an ab initio based prediction of
 the mixing enthalpy at elevated temperatures: The Fe-Mo system
;
_journal_issue                   18
_journal_name_full               'Physical Review B'
_journal_page_first              184201
_journal_paper_doi               10.1103/PhysRevB.83.184201
_journal_volume                  83
_journal_year                    2011
_chemical_formula_sum            'Fe7 Mo6'
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.7402
_cell_length_b                   4.7402
_cell_length_c                   26.0028
_cell_volume                     505.992
_cod_data_source_file            mu_COD.cif
_cod_data_source_block           mu-phase_Fe7Mo6\par
_cod_depositor_comments
;
 This is a density functional theory prediction for the ground state
 structure of Fe7Mo6 (mu-phase of the Fe-Mo system).

 Stefaan Cottenier
 2011-05-06 14:48
;
_cod_database_code               1501463
High-pressure experimental study on Rb~2~S: antifluorite to Ni~2~In-type phase transitions
Santamaria-Perez, David; Vegas, Angel; Muehle, Claus; Jansen, Martin; Acta Crystallographica Section B 67 (2011) 109–115; doi:10.1107/S010876811005370X

data_2104951
_publ_section_title
;
 High-pressure experimental study on Rb~2~S: antifluorite to
 Ni~2~In-type phase transitions
;
_journal_coeditor_code           WH5012
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              109
_journal_page_last               115
_journal_paper_doi               10.1107/S010876811005370X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'Rb2 S'
_chemical_formula_sum            'Rb2 S'
_chemical_formula_weight         203.004
_chemical_name_common            'Rubidium sulfide'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   5.30756(8)
_cell_length_b                   5.30756(8)
_cell_length_c                   6.80615(4)
_cell_measurement_temperature    293
_cell_volume                     166.044(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Xcalibur Oxford Difraction'
_diffrn_radiation_type           MoK\a
_exptl_absorpt_coefficient_mu    29.79
_exptl_absorpt_correction_type   none
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.023983
_pd_meas_2theta_range_max        18.21831
_pd_meas_2theta_range_min        5.14781
_pd_meas_number_of_points        547
_pd_meas_scan_method             fixed
_pd_prep_pressure                5100000
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.023983
_pd_proc_2theta_range_max        18.3044
_pd_proc_2theta_range_min        5.2339
_pd_proc_ls_background_function  '17 background points'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.082205
_pd_proc_ls_prof_wR_expected     0.084489
_pd_proc_ls_prof_wR_factor       0.193023
_pd_proc_wavelength              0.71073
_pd_spec_mounting                'diamond anvil cell'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.2
_pd_spec_size_equat              0.05
_refine_ls_goodness_of_fit_all   2.2846
_refine_ls_number_parameters     8
_refine_ls_number_reflns         22
_refine_ls_number_restraints     0
_cod_data_source_file            wh5012.cif
_cod_data_source_block           phaseIII
_cod_original_cell_volume        166.044(5)
_cod_database_code               2104951
High-pressure experimental study on Rb~2~S: antifluorite to Ni~2~In-type phase transitions
Santamaria-Perez, David; Vegas, Angel; Muehle, Claus; Jansen, Martin; Acta Crystallographica Section B 67 (2011) 109–115; doi:10.1107/S010876811005370X

data_2104952
_publ_section_title
;
 High-pressure experimental study on Rb~2~S: antifluorite to
 Ni~2~In-type phase transitions
;
_journal_coeditor_code           WH5012
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              109
_journal_page_last               115
_journal_paper_doi               10.1107/S010876811005370X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'Rb2 S'
_chemical_formula_sum            'Rb2 S'
_chemical_formula_weight         203.004
_chemical_name_common            'Rubidium sulfide'
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.167(10)
_cell_length_b                   5.101(6)
_cell_length_c                   9.957(11)
_cell_measurement_temperature    293
_cell_volume                     414.8(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Xcalibur Oxford Difraction'
_diffrn_radiation_type           MoK\a
_exptl_absorpt_coefficient_mu    23.85
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.023980
_pd_meas_2theta_range_max        19.00829
_pd_meas_2theta_range_min        5.14781
_pd_meas_number_of_points        580
_pd_meas_scan_method             fixed
_pd_prep_pressure                700000
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.023980
_pd_proc_2theta_range_max        18.9273
_pd_proc_2theta_range_min        5.0668
_pd_proc_ls_background_function  '17 background points'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.091258
_pd_proc_ls_prof_wR_expected     0.073296
_pd_proc_ls_prof_wR_factor       0.158657
_pd_proc_wavelength              0.71073
_pd_spec_mounting                ' Diamond anvil cell'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.2
_pd_spec_size_equat              0.05
_refine_ls_goodness_of_fit_all   2.1646
_refine_ls_number_parameters     14
_refine_ls_number_reflns         100
_refine_ls_number_restraints     0
_cod_data_source_file            wh5012.cif
_cod_data_source_block           phaseII
_cod_original_cell_volume        414.7(8)
_cod_database_code               2104952
SrHg2O2Cl2, the First Strontium Mercury Oxychloride. Crystal Structure Determination by ab Initio Powder Methods
William T. A. Harrison; Lumei Liu; Allan J. Jacobson; Thomas Vogt; Inorganic Chemistry 37 (1998) 834–835; doi:10.1021/ic9706008

data_4322660
_publ_section_title
;
 SrHg2O2Cl2, the First Strontium Mercury Oxychloride. Crystal Structure
 Determination by ab Initio Powder Methods
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              834
_journal_page_last               835
_journal_paper_doi               10.1021/ic9706008
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'Cl2 Hg2 O2 Sr'
_chemical_formula_weight         591.71
_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                90.0
_cell_angle_beta                 102.4412(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.9612(4)
_cell_length_b                   7.03925(28)
_cell_length_c                   8.3028(4)
_cell_volume                     568.52(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8857
_refine_ls_goodness_of_fit_all   2.03
_refine_ls_number_parameters     58
_cod_data_source_file            ic9706008.cif
_cod_data_source_block           HGSR
_cod_original_cell_volume        568.51(7)
_cod_original_formula_sum        ' Sr1 Hg2 O2 Cl2 '
_cod_database_code               4322660