A ferric-cyanide-bridged one-dimensional dirhodium complex with (18-crown-6)potassium cations
Kim, Youngmee; Kim, Sung-Jin; Nam, Wonwoo; Acta Crystallographica Section C 57 (2001) 266–268; doi:10.1107/S0108270100019776

data_2011819
_publ_section_title
;
 A ferric-cyanide-bridged one-dimensional dirhodium complex with
 (18-crown-6)potassium cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              266
_journal_page_last               268
_journal_paper_doi               10.1107/S0108270100019776
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
;
[K(C12 H24 O6 ) (H2 O) ]2 [K(C12 H24 O6 ) (H2 O)2 ] [Fe Rh2 (C7 H5 O2 )4
 (CN)6 ] , 8H2 O
;
_chemical_formula_moiety
'2C12 H26 K O7 + , C12 H28 K O8 + , C34 H20 Fe N6 O8 Rh2 3- ,  8H2 O'
_chemical_formula_sum            'C70 H116 Fe K3 N6 O38 Rh2'
_chemical_formula_weight         2028.66
_chemical_name_systematic
;
[{K(18-crown-6-ether)(H~2~O)}~2~{K(18-crown-6-ether)(H~2~O)~2~}]
[Rh~2~(O~2~CC~6~H~5~)~4~Fe(CN)~6~]8H~2~O
(18-crown-6-ether = 1,4,7,10,13,16-hexaoxacyclooctadecane)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0884(4)
_cell_length_b                   23.1083(5)
_cell_length_c                   25.8233(6)
_cell_measurement_reflns_used    75952
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.59
_cell_volume                     9311.6(4)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1997)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  .042
_diffrn_reflns_av_sigmaI/netI    .0803
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75952
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .724
_exptl_absorpt_correction_T_max  .9055
_exptl_absorpt_correction_T_min  .8398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Scalepack; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4220
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.334
_refine_diff_density_min         -.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         20305
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          .0959
_refine_ls_R_factor_gt           .0525
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0364P)^2^+9.4629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1157
_reflns_number_gt                13576
_reflns_number_total             20305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1112.cif
_cod_data_source_block           I
_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:

'_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_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011819
_cod_database_fobs_code          2011819