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_2011057
_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                   11.9220(10)
_cell_length_b                   11.9220(10)
_cell_length_c                   13.761(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      17.0
_cell_volume                     1693.9(3)
_computing_cell_refinement       'P3/P4-PC Software'
_computing_data_collection       'P3/P4-PC Software (Siemens, 1991)'
_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      84(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Syntex P21'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .0105
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37086
_diffrn_reflns_theta_full        50.10
_diffrn_reflns_theta_max         50.10
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    3.834
_exptl_absorpt_correction_T_max  .377
_exptl_absorpt_correction_T_min  .279
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Xtal 3.4; Hall et al., 1994)'
_exptl_crystal_colour            'very pale yellow'
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .33
_refine_diff_density_max         .439
_refine_diff_density_min         -.371
_refine_ls_extinction_coef       .0047(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          .020
_refine_ls_R_factor_gt           .018
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0106P)^2^+0.7910P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .036
_reflns_number_gt                1930
_reflns_number_total             1991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qb0210.cif
_cod_data_source_block           84K
_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.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' 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               2011057
_cod_database_fobs_code          2011057