Cs~2~K[Mn(CN)~6~] at 293, 85 and 10K
Figgis, Brian N.; Sobolev, Alexandre N.; Kucharski, Edward S.; Broughton, Vanessa; Acta Crystallographica Section C 56 (2000) 735–737; doi:10.1107/S0108270100005369

data_2011085
_publ_section_title
;
 Cs~2~K[Mn(CN)~6~] at 293, 85 and 10K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              735
_journal_page_last               737
_journal_paper_doi               10.1107/S0108270100005369
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Cs2 K1 [Mn1 (C1 N1)6]'
_chemical_formula_moiety         'C6 Cs2 K Mn N6'
_chemical_formula_sum            'C6 Cs2 K Mn N6'
_chemical_formula_weight         515.98
_chemical_name_common            'cesium potassium manganicyanide'
_chemical_name_systematic
;
 dicesium potassium hexacyanomanganate(III)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.250(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.207(2)
_cell_length_b                   8.2100(10)
_cell_length_c                   7.6960(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      15.2
_cell_volume                     708.10(18)
_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  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
_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  .0251
_diffrn_reflns_av_sigmaI/netI    .0151
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4814
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.275
_exptl_absorpt_correction_T_max  .268
_exptl_absorpt_correction_T_min  .197
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Xtal3.4; Hall et al., 1994)'
_exptl_crystal_colour            'dark red--brown'
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .23
_refine_diff_density_max         .476
_refine_diff_density_min         -1.017
_refine_ls_extinction_coef       .0512(16)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          .025
_refine_ls_R_factor_gt           .025
_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^)+(0.0311P)^2^+0.9408P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .060
_reflns_number_gt                1217
_reflns_number_total             1254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1288.cif
_cod_data_source_block           I293K
_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 

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
'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.

'_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_cell_volume        708.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011085
_cod_database_fobs_code          2011085