#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/08/4320809.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4320809
loop_
_publ_author_name
'Barbara Jürgens'
'Elisabeth Irran'
'Julius Schneider'
'Wolfgang Schnick'
_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
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loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Na .0 .0 .0 1.0 Uiso .025 4
Cl .5 .5 .5 1.0 Uiso .025 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
NA 4.0
CL 4.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 5234
