Rinneite, K~3~Na[FeCl~6~], at 293, 84 and 9.5K
Figgis, Brian N.; Sobolev, Alexandre N.; Kucharski, Edward S.; Broughton, Vanessa; Acta Crystallographica Section C 56 (2000) e228–e229; doi:10.1107/S0108270100006053

data_2011056
_publ_section_title
;
 Rinneite, K~3~Na[FeCl~6~], at 293, 84 and 9.5K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e228
_journal_page_last               e229
_journal_paper_doi               10.1107/S0108270100006053
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'K3 Na [Fe1 Cl6]'
_chemical_formula_moiety         'Fe Cl6 K3 Na'
_chemical_formula_sum            'Cl6 Fe K3 Na'
_chemical_formula_weight         408.84
_chemical_name_common            rinneite
_chemical_name_systematic
;
 tripotassium sodium hexachloroferrate(II)
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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            6
_cell_length_a                   12.033(2)
_cell_length_b                   12.033(2)
_cell_length_c                   13.863(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.45
_cell_measurement_theta_min      15.45
_cell_volume                     1738.3(6)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1983)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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
_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  .044
_diffrn_reflns_av_sigmaI/netI    .0160
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3808
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.736
_exptl_absorpt_correction_T_max  .282
_exptl_absorpt_correction_T_min  .268
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Xtal3.4; Hall et al., 1994)'
_exptl_crystal_colour            'very pale yellow'
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .379
_refine_diff_density_min         -.370
_refine_ls_extinction_coef       .0146(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.623
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.623
_refine_ls_R_factor_all          .017
_refine_ls_R_factor_gt           .017
_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^)+(0.0099P)^2^+0.5551P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .031
_reflns_number_gt                347
_reflns_number_total             347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0210.cif
_cod_data_source_block           293K
_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 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2011056
_cod_database_fobs_code          2011056