LMucko/crystallography-open-database huggingface dataset:
Stereochemical Activity of the Metal-Centered Lone Electron Pair in Group 14 Metallocenes. Crystal Structure of the Linear Sandwich Complex [C5(iPr)3H2]2Pb
David J. Burkey; Timothy P. Hanusa; John C. Huffman; Inorganic Chemistry 39 (2000) 153–155; doi:10.1021/ic9905401

data_4300036
_publ_section_title
;
Stereochemical Activity of the Metal-Centered Lone Electron Pair in Group
14 Metallocenes. Crystal Structure of the Linear Sandwich Complex
[C5(iPr)3H2]2Pb
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              153
_journal_page_last               155
_journal_paper_doi               10.1021/ic9905401
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28 H46 Pb'
_chemical_formula_weight         589.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL
_cell_angle_alpha                95.011(8)
_cell_angle_beta                 116.249(6)
_cell_angle_gamma                75.709(8)
_cell_formula_units_Z            1
_cell_length_a                   9.318(1)
_cell_length_b                   9.677(1)
_cell_length_c                   8.475(1)
_cell_measurement_reflns_used    146
_cell_measurement_temperature    102
_cell_measurement_theta_min      2.0
_cell_volume                     663.97(13)
_computing_structure_solution    MULTAN-78
_diffrn_ambient_temperature      102
_diffrn_measurement_device_type  'Picker goniostat'
_diffrn_measurement_method       \t-2\t
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_number            2285
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    6.413
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.03
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0206
_reflns_number_gt                1657
_reflns_number_total             1729
_reflns_threshold_expression     >2.33sigma(I)
_cod_original_cell_volume        664.0(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4300036
Crystal Structures and Pressure-Induced Redox Reaction of Cs2PdI4.I2 to Cs2PdI6
B. Schüpp; P. Heines; A. Savin; H.-L. Keller; Inorganic Chemistry 39 (2000) 732–735; doi:10.1021/ic990670+

data_4300058
_publ_section_title
;
Crystal Structures and Pressure-Induced Redox Reaction of Cs2PdI4.I2 to
Cs2PdI6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              732
_journal_page_last               735
_journal_paper_doi               10.1021/ic990670+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_structural     Cs2PdI4*I2
_chemical_formula_sum            'Cs2 I6 Pd'
_chemical_formula_weight         1133.62
_chemical_name_common            'Cesium tetraiodopalladate diiodine'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.987(1)
_cell_length_b                   8.987(1)
_cell_length_c                   9.240(1)
_cell_measurement_temperature    293(2)
_cell_volume                     746.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.045
_exptl_crystal_density_meas      5.105(8)
_refine_ls_R_factor_obs          0.0248
_refine_ls_wR_factor_obs         0.0614
_cod_database_code               4300058
Crystal Structures and Pressure-Induced Redox Reaction of Cs2PdI4.I2 to Cs2PdI6
B. Schüpp; P. Heines; A. Savin; H.-L. Keller; Inorganic Chemistry 39 (2000) 732–735; doi:10.1021/ic990670+

data_4300059
_publ_section_title
;
Crystal Structures and Pressure-Induced Redox Reaction of Cs2PdI4.I2 to
Cs2PdI6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              732
_journal_page_last               735
_journal_paper_doi               10.1021/ic990670+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_structural     Cs2PdI6
_chemical_formula_sum            'Cs2 I6 Pd'
_chemical_formula_weight         1133.62
_chemical_name_common            'Cesium hexaiodopalladate'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.332(1)
_cell_length_b                   11.332(1)
_cell_length_c                   11.332(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1455.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.174
_exptl_crystal_density_meas      5.209(6)
_refine_ls_R_factor_obs          0.0327
_refine_ls_wR_factor_obs         0.0832
_cod_database_code               4300059
Structural and Solution Calorimetric Studies of Sulfur Binding to Nucleophilic Carbenes
Jinkun Huang; Hans-Jörg Schanz; E. D. Stevens; Steven P. Nolan; Kenneth B. Capps; Andreas Bauer; Carl D. Hoff; Inorganic Chemistry 39 (2000) 1042–1045; doi:10.1021/ic990906+

data_4300143
_publ_section_title
;
Structural and Solution Calorimetric Studies of Sulfur Binding to
Nucleophilic Carbenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1042
_journal_page_last               1045
_journal_paper_doi               10.1021/ic990906+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C24 H27 N2 S'
_chemical_formula_weight         375.54
_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                90.00
_cell_angle_beta                 104.2470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9887(4)
_cell_length_b                   12.0792(4)
_cell_length_c                   14.9021(4)
_cell_measurement_temperature    180(2)
_cell_volume                     2091.66(11)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.193
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/c'
_cod_database_code               4300143
Structural and Solution Calorimetric Studies of Sulfur Binding to Nucleophilic Carbenes
Jinkun Huang; Hans-Jörg Schanz; E. D. Stevens; Steven P. Nolan; Kenneth B. Capps; Andreas Bauer; Carl D. Hoff; Inorganic Chemistry 39 (2000) 1042–1045; doi:10.1021/ic990906+

data_4300144
_publ_section_title
;
Structural and Solution Calorimetric Studies of Sulfur Binding to
Nucleophilic Carbenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1042
_journal_page_last               1045
_journal_paper_doi               10.1021/ic990906+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C23 H32 N2 S'
_chemical_formula_weight         368.57
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.0433(14)
_cell_length_b                   7.0433(14)
_cell_length_c                   34.011(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1461.2(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.257
_cod_original_sg_symbol_H-M      'P 62 2 1'
_cod_database_code               4300144
Xanthene-Bridged Cofacial Bisporphyrins
Christopher J. Chang; Yongqi Deng; Alan F. Heyduk; C. K. Chang; Daniel G. Nocera; Inorganic Chemistry 39 (2000) 959–966; doi:10.1021/ic990987+

data_4300155
_publ_section_title
;
Xanthene-Bridged Cofacial Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              959
_journal_page_last               966
_journal_paper_doi               10.1021/ic990987+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C79 H75.5 N8 O Zn2'
_chemical_formula_weight         1283.71
_chemical_name_common            Zn2DPX
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.71(2)
_cell_angle_beta                 100.88(2)
_cell_angle_gamma                101.798(12)
_cell_formula_units_Z            2
_cell_length_a                   11.267(3)
_cell_length_b                   14.994(3)
_cell_length_c                   20.487(5)
_cell_measurement_temperature    183(2)
_cell_volume                     3220.6(14)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.324
_refine_ls_R_factor_obs          0.0565
_refine_ls_wR_factor_obs         0.1355
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C79 H75.50 N8 O Zn2'
_cod_database_code               4300155
Xanthene-Bridged Cofacial Bisporphyrins
Christopher J. Chang; Yongqi Deng; Alan F. Heyduk; C. K. Chang; Daniel G. Nocera; Inorganic Chemistry 39 (2000) 959–966; doi:10.1021/ic990987+

data_4300156
_publ_section_title
;
Xanthene-Bridged Cofacial Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              959
_journal_page_last               966
_journal_paper_doi               10.1021/ic990987+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C79 H82 Cu2 N8 O'
_chemical_formula_weight         1286.61
_chemical_name_common            Cu2DPX
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.810(2)
_cell_angle_beta                 101.044(2)
_cell_angle_gamma                101.722(2)
_cell_formula_units_Z            2
_cell_length_a                   11.21410(10)
_cell_length_b                   14.9539(5)
_cell_length_c                   20.6915(7)
_cell_measurement_temperature    183(2)
_cell_volume                     3225.7(2)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.325
_refine_ls_R_factor_obs          0.0909
_refine_ls_wR_factor_obs         0.1994
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4300156
Xanthene-Bridged Cofacial Bisporphyrins
Christopher J. Chang; Yongqi Deng; Alan F. Heyduk; C. K. Chang; Daniel G. Nocera; Inorganic Chemistry 39 (2000) 959–966; doi:10.1021/ic990987+

data_4300157
_publ_section_title
;
Xanthene-Bridged Cofacial Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              959
_journal_page_last               966
_journal_paper_doi               10.1021/ic990987+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C79 H82 N8 Ni2 O'
_chemical_formula_weight         1276.95
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.553(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1671(4)
_cell_length_b                   10.669
_cell_length_c                   50.5080(9)
_cell_measurement_temperature    183(2)
_cell_volume                     12842.0(3)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.321
_refine_ls_R_factor_obs          0.0768
_refine_ls_wR_factor_obs         0.1460
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               4300157
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_4300179
_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            'C2 N3 Na'
_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                 93.496(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.4717(1)
_cell_length_b                   14.9458(3)
_cell_length_c                   3.57625(7)
_cell_volume                     345.268(11)
_computing_structure_refinement  GSAS
_pd_block_id                     PHASE_1
_pd_phase_name                   NaC2N3
_refine_ls_goodness_of_fit_all   1.11
_refine_ls_number_parameters     31
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300179
_cod_database_fobs_code          4300179
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_4300180
_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                   5.6393(7)
_cell_length_b                   5.6393
_cell_length_c                   5.6393
_cell_volume                     179.34(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295(2)
_pd_block_id                     PHASE_2
_pd_meas_info_author_name        'Elisabeth Irran'
_pd_phase_name                   NaCl
_refine_ls_goodness_of_fit_all   1.11
_refine_ls_number_parameters     31
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               4300180
_cod_database_fobs_code          4300180
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_4300181
_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            'C2 N3 Na'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.5015(5)
_cell_length_b                   14.951(2)
_cell_length_c                   3.6050(3)
_cell_volume                     350.42(6)
_computing_structure_refinement  GSAS
_pd_block_id                     PHASE_1
_pd_phase_name                   NaC2N3
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_number_parameters     30
_refine_ls_number_restraints     4
_cod_database_code               4300181
_cod_database_fobs_code          4300181
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_4300182
_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            'C6 N9 Na3'
_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                 97.9131(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.0482(1)
_cell_length_b                   23.3806(3)
_cell_length_c                   3.51616(3)
_cell_volume                     899.623(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295(2)
_pd_block_id                     PHASE_1
_pd_meas_info_author_name        'Elisabeth Irran'
_pd_phase_name                   Na3C6N9
_refine_ls_goodness_of_fit_all   .80
_refine_ls_number_parameters     69
_refine_ls_number_restraints     15
_cod_depositor_comments
;

2024-02-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C2 N3 Na'
_cod_original_formula_units_Z    12
_cod_database_code               4300182
_cod_database_fobs_code          4300182