LMucko/crystallography-open-database huggingface dataset:
Crystal and Molecular Structures of Alkali Oxalates: First Proof of a Staggered Oxalate Anion in the Solid State
Robert E. Dinnebier; Sascha Vensky; Martin Panthöfer; Martin Jansen; Inorganic Chemistry 42 (2003) 1499–1507; doi:10.1021/ic0205536

data_4313232
_publ_contact_author
;
    Martin Jansen
    Max-Planck f\"ur Festk\"orperforschung
    Heisenbergstrasse 1
    70569 Stuttgart
    Deutschland
;
_publ_contact_author_email       m.jansen@fkf.mpg.de
_publ_contact_author_fax         '049 711 689-1502'
_publ_contact_author_phone       '049 711 689-1500'
_publ_section_title
;
 Crystal and Molecular Structures of Alkali Oxalates: First Proof of a
 Staggered Oxalate Anion in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1499
_journal_page_last               1507
_journal_paper_doi               10.1021/ic0205536
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C2 O4 Rb2'
_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                90.0
_cell_angle_beta                 98.0158(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.32761(13)
_cell_length_b                   10.45477(20)
_cell_length_c                   8.21743(15)
_cell_volume                     538.302(18)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.79
_diffrn_radiation_wavelength     1.54056
_pd_block_id                     'Aug 19 09:32:55 |PHASE_1||'
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        89.953
_pd_meas_2theta_range_min        10.003
_pd_phase_name                   \a-Rb~2~C~2~O~4~
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        89.953
_pd_proc_2theta_range_min        10.003
_pd_proc_info_datetime           'Aug 19 09:32:55 2002'
_pd_proc_ls_prof_R_factor        0.0438
_pd_proc_ls_prof_wR_expected     0.0418
_pd_proc_ls_prof_wR_factor       0.0582
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_number_parameters     52
_refine_ls_number_restraints     6
_refine_ls_shift/esd_max         0.64
_refine_ls_shift/esd_mean        0.14
_cod_data_source_file            ic0205536_2.cif
_cod_data_source_block           \a-Rb~2~C~2~O~4~
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Rb2 C2 O4'
_cod_database_code               4313232
_cod_database_fobs_code          4313232
_pd_instr_radiation_probe        x-ray
Crystal and Molecular Structures of Alkali Oxalates: First Proof of a Staggered Oxalate Anion in the Solid State
Robert E. Dinnebier; Sascha Vensky; Martin Panthöfer; Martin Jansen; Inorganic Chemistry 42 (2003) 1499–1507; doi:10.1021/ic0205536

data_4313233
_publ_contact_author
;
    Martin Jansen
    Max-Planck f\"ur Festk\"orperforschung
    Heisenbergstrasse 1
    70569 Stuttgart
    Deutschland
;
_publ_contact_author_email       m.jansen@fkf.mpg.de
_publ_contact_author_fax         '049 711 689-1502'
_publ_contact_author_phone       '049 711 689-1500'
_publ_section_title
;
 Crystal and Molecular Structures of Alkali Oxalates: First Proof of a
 Staggered Oxalate Anion in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1499
_journal_page_last               1507
_journal_paper_doi               10.1021/ic0205536
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C2 K2 O4'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.91176(7)
_cell_length_b                   6.11592(4)
_cell_length_c                   3.440033(24)
_cell_volume                     229.572(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.97
_diffrn_radiation_wavelength     0.70003
_pd_block_id                     'Jul 29 14:53:32 |PHASE_1||'
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        46.365
_pd_meas_2theta_range_min        5.005
_pd_phase_name                   K~2~C~2~O~4~
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        46.365
_pd_proc_2theta_range_min        5.005
_pd_proc_info_datetime           'Jul 29 14:53:32 2002'
_pd_proc_ls_prof_R_factor        0.0546
_pd_proc_ls_prof_wR_expected     0.0609
_pd_proc_ls_prof_wR_factor       0.0719
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_number_parameters     13
_refine_ls_shift/esd_max         0.07
_refine_ls_shift/esd_mean        0.01
_cod_data_source_file            ic0205536_3.cif
_cod_data_source_block           K2C2O4_R_phase_1
_cod_original_formula_sum        'K2 C2 O4'
_cod_database_code               4313233
_cod_database_fobs_code          4313233
_pd_instr_radiation_probe        x-ray
Crystal and Molecular Structures of Alkali Oxalates: First Proof of a Staggered Oxalate Anion in the Solid State
Robert E. Dinnebier; Sascha Vensky; Martin Panthöfer; Martin Jansen; Inorganic Chemistry 42 (2003) 1499–1507; doi:10.1021/ic0205536

data_4313234
_publ_contact_author
;
    Martin Jansen
    Max-Planck f\"ur Festk\"orperforschung
    Heisenbergstrasse 1
    70569 Stuttgart
    Deutschland
;
_publ_contact_author_email       m.jansen@fkf.mpg.de
_publ_contact_author_fax         '049 711 689-1502'
_publ_contact_author_phone       '049 711 689-1500'
_publ_section_title
;
 Crystal and Molecular Structures of Alkali Oxalates: First Proof of a
 Staggered Oxalate Anion in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1499
_journal_page_last               1507
_journal_paper_doi               10.1021/ic0205536
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C2 Cs2 O4'
_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                90.0
_cell_angle_beta                 97.1388(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.62146(5)
_cell_length_b                   11.00379(9)
_cell_length_c                   8.61253(7)
_cell_volume                     622.654(9)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.97
_diffrn_radiation_wavelength     0.70003
_pd_block_id                     'Jul 29 14:54:26 |PHASE_1||'
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        45.135
_pd_meas_2theta_range_min        5.005
_pd_phase_name                   Cs~2~C~2~O~4~
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        45.135
_pd_proc_2theta_range_min        5.005
_pd_proc_info_datetime           'Jul 29 14:54:26 2002'
_pd_proc_ls_prof_R_factor        0.0749
_pd_proc_ls_prof_wR_expected     0.0813
_pd_proc_ls_prof_wR_factor       0.0977
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_number_parameters     36
_refine_ls_number_restraints     5
_refine_ls_shift/esd_max         2.68
_refine_ls_shift/esd_mean        0.31
_cod_data_source_file            ic0205536_4.cif
_cod_data_source_block           Cs~2~C~2~O~4~
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cs2 C2 O4'
_cod_database_code               4313234
_cod_database_fobs_code          4313234
_pd_instr_radiation_probe        x-ray
Symmetric and Asymmetric Dinuclear Manganese(IV) Complexes Possessing a [MnIV2(μ-O)2(μ-O2CMe)]3+ Core and Terminal Cl-Ligands
Sumit Bhaduri; Anastasios J. Tasiopoulos; Milissa A. Bolcar; Khalil A. Abboud; William E. Streib; George Christou; Inorganic Chemistry 42 (2003) 1483–1492; doi:10.1021/ic020570v

data_4313236
_publ_section_title
;
 Symmetric and Asymmetric Dinuclear Manganese(IV) Complexes Possessing a
 [MnIV2(\m-O)2(\m-O2CMe)]3+ Core and Terminal Cl-Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1483
_journal_page_last               1492
_journal_paper_doi               10.1021/ic020570v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C22 H23 Cl Mn2 N6 O12'
_chemical_formula_weight         708.787
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                108.236(9)
_cell_angle_beta                 105.846(10)
_cell_angle_gamma                106.568(9)
_cell_formula_units_Z            2
_cell_length_a                   11.907(2)
_cell_length_b                   12.376(2)
_cell_length_c                   10.9856(18)
_cell_measurement_temperature    103
_cell_volume                     1352.0(4)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      103
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.1863E-6
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_matrix_type           full
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic020570v_2.cif
_cod_data_source_block           MSC93197=Compound2
_cod_original_formula_sum        'C22 H23 Cl1 Mn2 N6 O12'
_cod_database_code               4313236
Cu(II) Complexes with Heterocyclic Substituted Thiosemicarbazones: The Case of 5-Formyluracil. Synthesis, Characterization, X-ray Structures, DNA Interaction Studies, and Biological Activity
Monica Baldini; Marisa Belicchi-Ferrari; Franco Bisceglie; Giorgio Pelosi; Silvana Pinelli; Pieralberto Tarasconi; Inorganic Chemistry 42 (2003) 2049–2055; doi:10.1021/ic026131d

data_4313400
_publ_contact_author             'M. Belicchi Ferrari'
_publ_contact_author_email       marisa.ferrari@unipr.it
_publ_section_title
;
 Cu(II) Complexes with Heterocyclic Substituted Thiosemicarbazones: The
 Case of 5-Formyluracil. Synthesis, Characterization, X-ray Structures,
 DNA Interaction Studies, and Biological Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2049
_journal_page_last               2055
_journal_paper_doi               10.1021/ic026131d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C7 H11 Cl2 Cu N5 O3 S'
_chemical_formula_weight         379.71
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 101.76(1)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   9.077(1)
_cell_length_b                   9.444(1)
_cell_length_c                   15.499(2)
_cell_volume                     1300.7(3)
_exptl_crystal_colour            green
_exptl_crystal_description       ?
_refine_ls_number_reflns         2691
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_obs          0.0266
_refine_ls_wR_factor_all         0.0731
_cod_data_source_file            ic026131dsi20021220_062552_1.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_formula_sum        'C7 H11 N5 O3 S1 Cl2 Cu1 '
_cod_database_code               4313400
Cu(II) Complexes with Heterocyclic Substituted Thiosemicarbazones: The Case of 5-Formyluracil. Synthesis, Characterization, X-ray Structures, DNA Interaction Studies, and Biological Activity
Monica Baldini; Marisa Belicchi-Ferrari; Franco Bisceglie; Giorgio Pelosi; Silvana Pinelli; Pieralberto Tarasconi; Inorganic Chemistry 42 (2003) 2049–2055; doi:10.1021/ic026131d

data_4313401
_publ_contact_author             'M. Belicchi Ferrari'
_publ_contact_author_email       marisa.ferrari@unipr.it
_publ_section_title
;
 Cu(II) Complexes with Heterocyclic Substituted Thiosemicarbazones: The
 Case of 5-Formyluracil. Synthesis, Characterization, X-ray Structures,
 DNA Interaction Studies, and Biological Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2049
_journal_page_last               2055
_journal_paper_doi               10.1021/ic026131d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C8 H13 Cl2 Cu N5 O3 S'
_chemical_formula_weight         393.73
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 101.23(6)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   9.035(3)
_cell_length_b                   9.888(3)
_cell_length_c                   15.830(6)
_cell_volume                     1387.1(9)
_exptl_crystal_colour            green
_exptl_crystal_description       ?
_refine_ls_number_reflns         4071
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_obs          0.0577
_refine_ls_wR_factor_all         0.1751
_cod_data_source_file            ic026131dsi20021220_062552_2.cif
_cod_data_source_block           (II)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19

 Removing atoms 'Cl2' from the _atom_site and _atom_site_aniso loops
 since it seems to be a symmetrical equivalent of atom 'Cl2''.
 The following data was removed:
 # _atom_site loop:
 # Cl2 0.2394(2) 0.4911(1) 0.21245(9) 0.0453(4) Uani Cl . . .
 # _atom_site_aniso loop:
 # Cl2 0.0508(7) 0.0369(6) 0.0538(7) 0.0016(5) 0.0242(6) 0.0051(5)

 Antanas Vaitkus,
 2017-02-15
;
_cod_original_sg_symbol_H-M      ' P 1 21/c 1 '
_cod_original_formula_sum        'C8 H13 N5 O3 S1 Cl2 Cu1 '
_cod_database_code               4313401
Cu(II) Complexes with Heterocyclic Substituted Thiosemicarbazones: The Case of 5-Formyluracil. Synthesis, Characterization, X-ray Structures, DNA Interaction Studies, and Biological Activity
Monica Baldini; Marisa Belicchi-Ferrari; Franco Bisceglie; Giorgio Pelosi; Silvana Pinelli; Pieralberto Tarasconi; Inorganic Chemistry 42 (2003) 2049–2055; doi:10.1021/ic026131d

data_4313402
_publ_contact_author             'M. Belicchi Ferrari'
_publ_contact_author_email       marisa.ferrari@unipr.it
_publ_section_title
;
 Cu(II) Complexes with Heterocyclic Substituted Thiosemicarbazones: The
 Case of 5-Formyluracil. Synthesis, Characterization, X-ray Structures,
 DNA Interaction Studies, and Biological Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2049
_journal_page_last               2055
_journal_paper_doi               10.1021/ic026131d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C7 H13 Cu N7 O10 S'
_chemical_formula_weight         450.83
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 94.49(5)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   15.696(6)
_cell_length_b                   13.236(3)
_cell_length_c                   7.515(2)
_cell_volume                     1556.5(8)
_exptl_crystal_colour            green
_exptl_crystal_description       ?
_refine_ls_number_reflns         1840
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_obs          0.079
_refine_ls_wR_factor_all         0.249
_cod_data_source_file            ic026131dsi20021220_062552_3.cif
_cod_data_source_block           (III)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_sg_symbol_H-M      ' P 1 21/c 1 '
_cod_original_formula_sum        'C7 H13 N7 O10 S1 Cu1 '
_cod_database_code               4313402
Synthesis and Characterization of Three Novel Cation-Containing (NH4+/C3H7NH3+/NH3+C2H4NH3+) Aluminum Diphosphonates
Howard G. Harvey; Simon J. Teat; Chiu C. Tang; Lachlan M. Cranswick; Martin P. Attfield; Inorganic Chemistry 42 (2003) 2428–2439; doi:10.1021/ic020641q

data_4313425
_publ_section_title
;
 Synthesis and Characterization of Three Novel Cation-Containing
 (NH4+/C3H7NH3+/NH3+C2H4NH3+) Aluminum Diphosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2428
_journal_page_last               2439
_journal_paper_doi               10.1021/ic020641q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C5 H15 Al F N O6 P2'
_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'
_audit_creation_date             'Oct 17 11:21:10'
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' Oct 17 11:21:10 2002  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            4
_cell_length_a                   8.20481(10)
_cell_length_b                   6.90652(6)
_cell_length_c                   19.6598(4)
_cell_volume                     1114.06(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.98
_diffrn_radiation_wavelength     1.299948
_pd_block_id                     'Oct 17 11:21:10 |PHASE_1||'
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        84.49
_pd_meas_2theta_range_min        6.51
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        84.49
_pd_proc_2theta_range_min        6.51
_pd_proc_info_datetime           'Oct 17 11:21:10 2002'
_pd_proc_ls_prof_R_factor        0.0718
_pd_proc_ls_prof_wR_expected     0.0516
_pd_proc_ls_prof_wR_factor       0.0842
_refine_ls_goodness_of_fit_all   1.63
_refine_ls_number_parameters     51
_refine_ls_number_restraints     18
_refine_ls_shift/esd_max         0.14
_refine_ls_shift/esd_mean        0.02
_cod_data_source_file            ic020641q_3.cif
_cod_data_source_block           70PNAM_phase_1
_cod_database_code               4313425
_publ_block_id
' Oct 17 11:21:10 |(C3H7NH3)AlF[(HO)O2PC2H4PO3] (1)||'
_pd_instr_radiation_probe        x-ray
K10M4Sn4S17 (M = Mn, Fe, Co, Zn): Soluble Quaternary Sulfides with the Discrete [M4Sn4S17]10- Supertetrahedral Clusters
Oleg Palchik; Ratnasabapathy G. Iyer; J. H. Liao; Mercouri G. Kanatzidis; Inorganic Chemistry 42 (2003) 5052–5054; doi:10.1021/ic034600l

data_4314116
_publ_section_title
;
 K10M4Sn4S17 (M = Mn, Fe, Co, Zn): Soluble Quaternary Sulfides with the
 Discrete [M4Sn4S17]10- Supertetrahedral Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5052
_journal_page_last               5054
_journal_paper_doi               10.1021/ic034600l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'K10 S17 Sn4 Zn4'
_chemical_formula_weight         1672.260
_space_group_IT_number           219
_symmetry_Int_Tables_number      219
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_audit_creation_date             03-03-19
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             03-03-19
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   19.923(3)
_cell_length_b                   19.923(3)
_cell_length_c                   19.923(3)
_cell_volume                     7908(2)
_refine_ls_R_factor_all          0.074
_cod_data_source_file            ic034600lsi20030627_015853_1.cif
_cod_data_source_block           ex11cm
_cod_original_cell_volume        7908.0(19)
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_database_code               4314116
Synthesis and Characterization of Zirconogermanates
Jacques Plévert; Rebeca Sanchez-Smith; Travis M. Gentz; Hailian Li; Thomas L. Groy; Omar M. Yaghi; Michael O'Keeffe; Inorganic Chemistry 42 (2003) 5954–5959; doi:10.1021/ic034298g

data_4314230
_publ_contact_author_address
;
Jacques Plevert
Department of Chemistry & Biochemistry
Physical Sciences D-121
Arizona State University
Tempe, AZ 85287-1604  
USA
;
_publ_contact_author_email       JPlevert@asu.edu
_publ_contact_author_name        'Jacques Plevert'
_publ_section_title
;
 Synthesis and Characterization of Zirconogermanates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5954
_journal_page_last               5959
_journal_paper_doi               10.1021/ic034298g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C3 Ge3 N2 O9 Zr'
_chemical_formula_weight         517.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ac'
_symmetry_space_group_name_H-M   'P 1 1 21/a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                91.2331(26)
_cell_formula_units_Z            4
_cell_length_a                   13.1994(4)
_cell_length_b                   7.68278(19)
_cell_length_c                   11.23730(26)
_cell_volume                     1139.29(5)
_cod_data_source_file            ic034298gsi20030318_100311_3.cif
_cod_data_source_block           ASU-25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (45 times).

'_geom_bond_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (46
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314230