Na~3~Co(NO~2~)~6~ at 293 and 10K
Figgis, Brian N.; Sobolev, Alexandre N.; Acta Crystallographica Section C 57 (2001) 885–886; doi:10.1107/S0108270101007995

data_2012142
_publ_section_title
;
 Na~3~Co(NO~2~)~6~ at 293 and 10K
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              885
_journal_page_last               886
_journal_paper_doi               10.1107/S0108270101007995
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Na3 Co(NO2 )6 '
_chemical_formula_sum            'Co N6 Na3 O12'
_chemical_formula_weight         403.96
_chemical_name_common            'sodum cobaltinitrite'
_chemical_name_systematic
;
  trisodium hexanitrocobaltate(III)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   7.8060(10)
_cell_length_b                   7.8060(10)
_cell_length_c                   14.867(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      21.95
_cell_volume                     784.53(18)
_computing_cell_refinement       'Local diffractometer control software'
_computing_data_collection       'Local diffractometer control software'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Huber 512 goniometer'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0246
_diffrn_reflns_av_sigmaI/netI    .0116
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3068
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  .6732
_exptl_absorpt_correction_T_min  .6203
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'XTAL 3.7 (Hall, du Boulay & Olthof-Hazekamp, 2000)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             594
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .25
_refine_diff_density_max         .400
_refine_diff_density_min         -.328
_refine_ls_extinction_coef       .0096(13)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          .0197
_refine_ls_R_factor_gt           .0197
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.9654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0552
_reflns_number_gt                518
_reflns_number_total             518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1013.cif
_cod_data_source_block           Iat293K
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        784.5(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2012142