(1-Methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)(1-methyl-2-nitrosobenzene-κ<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)iron(II) dichloromethane monosolvate
Abucayon, Erwin G.; Awasabisah, Dennis; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 70 (2014) m51–m52; doi:10.1107/S160053681400083X

data_2239043
_publ_section_title
;
 (1-Methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)(1-methyl-2-nitrosobenzene-\k<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)iron(II)
 dichloromethane monosolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m51
_journal_page_last               m52
_journal_paper_doi               10.1107/S160053681400083X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Fe (C44 H28 N4) (C4 H6 N2) (C7 H7 N O)], C H2 Cl2'
_chemical_formula_moiety         'C55 H41 Fe N7 O, C H2 Cl2'
_chemical_formula_sum            'C56 H43 Cl2 Fe N7 O'
_chemical_formula_weight         956.72
_chemical_name_systematic
;(1-Methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)(1-methyl-2-nitrosobenzene-\k<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)iron(II)
dichloromethane monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.450(2)
_cell_angle_beta                 94.800(2)
_cell_angle_gamma                90.987(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1749(12)
_cell_length_b                   13.4571(13)
_cell_length_c                   15.0439(15)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.26
_cell_volume                     2340.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43417
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         1.425
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
 dichloromethane
;
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         11596
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1170P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                8649
_reflns_number_total             11596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7178sup1.cf
_cod_data_source_block           I
_cod_database_code               2239043
_cod_database_fobs_code          2239043
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              66331
_shelxl_version_number           2.013