Diammine(2,2'-bipyridine)bis(thiocyanato-κ<i>N</i>)cobalt(III) diamminetetrakis(thiocyanato-κ<i>N</i>)chromate(III) acetonitrile disolvate
Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Zybatyuk, Roman I.; Shishkin, Oleg V.; Acta Crystallographica Section E 67 (2011) m1021–m1022; doi:10.1107/S1600536811024998

data_2231072
_publ_section_title
;
 Diammine(2,2'-bipyridine)bis(thiocyanato-\k<i>N</i>)cobalt(III)
 diamminetetrakis(thiocyanato-\k<i>N</i>)chromate(III) acetonitrile
 disolvate
;
_journal_coeditor_code           FF2017
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1021
_journal_page_last               m1022
_journal_paper_doi               10.1107/S1600536811024998
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Co (N C S)2 (C10 H8 N2) (N H3)2] [Cr (N C S)4 (N H3)2], 2C2 H3 N'
_chemical_formula_moiety         'C12 H14 Co N6 S2, C4 H6 Cr N6 S4, 2(C2 H3 N)'
_chemical_formula_sum            'C20 H26 Co Cr N14 S6'
_chemical_formula_weight         765.90
_chemical_name_systematic
;
Diammine(2,2'-bipyridine)bis(thiocyanato-\k<i>N</i>)cobalt(III)
diamminetetrakis(thiocyanato-\k<i>N</i>)chromate(III) acetonitrile disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.01.21 svn.r1625, GUI svn.r3464)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.592(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2923(7)
_cell_length_b                   10.7155(3)
_cell_length_c                   13.8745(7)
_cell_measurement_reflns_used    6460
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.9531
_cell_measurement_theta_min      2.9326
_cell_volume                     1735.20(17)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction 2010)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15857
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.0752
_exptl_crystal_size_min          0.0723
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                4555
_reflns_number_total             5538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ff2017.cif
_cod_data_source_block           I
_cod_original_cell_volume        1735.21(13)
_cod_database_code               2231072
_cod_database_fobs_code          2231072