(2,3,7,8,12,13,17,18-Octaethylporphyrinato-κ^4^<i>N</i>)cobalt(II)‒2-nitrobenzaldehyde (1/2)
Mansour, Anissa; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 68 (2012) m1214–; doi:10.1107/S1600536812036112

data_2236241
_publ_section_title
;
 (2,3,7,8,12,13,17,18-Octaethylporphyrinato-\k^4^<i>N</i>)cobalt(II)--2-nitrobenzaldehyde
 (1/2)
;
_journal_coeditor_code           GW2124
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1214
_journal_paper_doi               10.1107/S1600536812036112
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C36 H44 N4)], 2C7 H5 N O3'
_chemical_formula_moiety         'C36 H44 Co N4, 2(C7 H5 N O3)'
_chemical_formula_sum            'C50 H54 Co N6 O6'
_chemical_formula_weight         893.92
_chemical_name_systematic
'(2,3,7,8,12,13,17,18-Octaethylporphyrinato-\k^4^<i>N</i>)cobalt(II)--2-nitrobenzaldehyde (1/2)'
_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'
_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                 100.771(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1952(11)
_cell_length_b                   21.2230(17)
_cell_length_c                   10.1601(10)
_cell_measurement_reflns_used    4505
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.2641
_cell_measurement_theta_min      3.1328
_cell_volume                     2159.6(4)
_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, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and 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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire1 long-nozzle'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11654
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.7972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0792
_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^)+(0.0484P)^2^+9.9571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1966
_reflns_number_gt                2969
_reflns_number_total             3782
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236241
_cod_database_fobs_code          2236241