(2.2.2-Cryptand)potassium bis(cyanato-κ<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cobaltate(III) chlorobenzene hemisolvate
Belhaj Ali, Bader; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 68 (2012) m1262–m1263; doi:10.1107/S1600536812038317

data_2236244
_publ_section_title
;
 (2.2.2-Cryptand)potassium
 bis(cyanato-\k<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)cobaltate(III)
 chlorobenzene hemisolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1262
_journal_page_last               m1263
_journal_paper_doi               10.1107/S1600536812038317
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[K (C18 H36 N2 O6)] [Co (N C O)2 (C44 H28 N4)], 0.5C6 H5 Cl'
_chemical_formula_moiety
'C46 H28 Co N6 O2, C18 H36 K N2 O6 , 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C67 H66.5 Cl0.5 Co K N8 O8'
_chemical_formula_weight         1227.63
_chemical_name_systematic
;(Cryptand-222)potassium
bis(cyanato-\k<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)
cobaltate(III) chlorobenzene hemisolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.325(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7716(5)
_cell_length_b                   23.7255(9)
_cell_length_c                   18.0458(7)
_cell_measurement_reflns_used    15544
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.92
_cell_volume                     6324.3(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32355
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.36
_platon_squeeze_details
;
;
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         11118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+2.0072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                8660
_reflns_number_total             11118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6905.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C67 H66.5 Cl0.5 Co K N8  O8'
_cod_database_code               2236244
_cod_database_fobs_code          2236244