A one-dimensional polymeric cobalt(III)‒potassium complex with 18-crown-6, cyanide and porphyrinate ligands
Belghith, Yassine; Toumi, Hamza; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 70 (2014) m104–m105; doi:10.1107/S1600536814003596

data_2239413
_publ_section_title
;
 A one-dimensional polymeric cobalt(III)--potassium complex with
 18-crown-6, cyanide and porphyrinate ligands
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m104
_journal_page_last               m105
_journal_paper_doi               10.1107/S1600536814003596
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Co K (C N)2 (C12 H24 O6) (C64 H64 N8 O4], 2H2 O'
_chemical_formula_moiety         'C78 H88 Co1 K1 N10 O10, 2(H2 O)'
_chemical_formula_sum            'C78 H92 Co K N10 O12'
_chemical_formula_weight         1459.70
_chemical_name_systematic
;
<i>catena</i>-poly[[dicyanido-2\k^2^<i>C</i>-(1,4,7,10,13,16-\
hexaoxacyclooctadecane-1\k^6^<i>O</i>){\m~3~-\
(2\a,2\b)-5,10,15,20-tetrakis[2-(2,2-\
dimethylpropanamido)phenyl]porphyrinato-\
1\k<i>O</i>^5^:2\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''':\
1'\k<i>O</i>^15^}cobalt(III)potassium] dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.342(2)
_cell_angle_beta                 102.170(2)
_cell_angle_gamma                93.101(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1885(3)
_cell_length_b                   14.4631(4)
_cell_length_c                   14.6845(4)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.9
_cell_volume                     1880.20(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_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 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38025
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_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             772
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0598P)^2^+0.4188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                5986
_reflns_number_total             7400
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5770sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'C78 H92 Co1 K1 N10 O12'
_cod_database_code               2239413
_cod_database_fobs_code          2239413