(5,10,15,20-Tetraphenylporphyrinato-κ^4^<i>N</i>)cobalt(II)‒18-crown-6 (1/1)
Mansour, Anissa; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 66 (2010) m509–m510; doi:10.1107/S1600536810012080

data_2225954
_publ_section_title
;
 (5,10,15,20-Tetraphenylporphyrinato-\k^4^<i>N</i>)cobalt(II)--18-crown-6
 (1/1)
;
_journal_coeditor_code           PV2268
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m509
_journal_page_last               m510
_journal_paper_doi               10.1107/S1600536810012080
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C44 H28 N4)], C12 H24 O6'
_chemical_formula_moiety         'C44 H28 Co N4, C12 H24 O6'
_chemical_formula_sum            'C56 H52 Co N4 O6'
_chemical_formula_weight         935.95
_chemical_name_systematic
;
(5,10,15,20-Tetraphenylporphyrinato-\k^4^<i>N</i>)cobalt(II)--18-crown-6 (1/1)
;
_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                104.327(4)
_cell_angle_beta                 105.842(4)
_cell_angle_gamma                108.284(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1464(4)
_cell_length_b                   11.0890(6)
_cell_length_c                   11.7570(5)
_cell_measurement_reflns_used    6796
_cell_measurement_temperature    180
_cell_measurement_theta_max      32.2234
_cell_measurement_theta_min      3.1305
_cell_volume                     1125.12(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, m1997)'
_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
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w and \f 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.00274
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8862
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.30
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             491
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0367
_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^)+(0.05322P)^2^+0.3421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                3977
_reflns_number_total             4589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2268.cif
_cod_data_source_block           I
_cod_original_cell_volume        1125.12(9)
_cod_original_formula_sum        'C56 H52 Co N4 O6 '
_cod_database_code               2225954
_cod_database_fobs_code          2225954