Crystal structure of bis(1-methyl-1H-imidazole-κN3)(5,10,15,20-tetraphenylporphyrinato-κ4N)iron(II)–1-methyl-1H-imidazole (1/2)
Guan, Ye; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m57–; doi:10.1107/S2056989015002364

data_2019864
_publ_section_title
;
 Crystal structure of
 bis(1-methyl-1H-imidazole-\kN3)(5,10,15,20-tetraphenylporphyrinato-\k4N)iron(II)--1-methyl-1H-imidazole
 (1/2)
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m57
_journal_paper_doi               10.1107/S2056989015002364
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C4 H6 N2)2 (C44 H28 N4)], 2C4 H6 N2'
_chemical_formula_moiety         'C52 H40 Fe N8, 2(C4 H6 N2)'
_chemical_formula_sum            'C60 H52 Fe N12'
_chemical_formula_weight         996.98
_chemical_name_systematic
'Bis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)iron(II)--1-methyl-1<i>H</i>-imidazole (1/2)'
_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-2014/7
_cell_angle_alpha                81.557(2)
_cell_angle_beta                 79.143(2)
_cell_angle_gamma                77.797(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3108(4)
_cell_length_b                   10.1943(4)
_cell_length_c                   13.4745(5)
_cell_measurement_reflns_used    8102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.27
_cell_volume                     1220.03(9)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0183
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18378
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.548
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                5263
_reflns_number_total             6043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5355sup1.cif
_cod_data_source_block           I
_cod_database_code               2019864
_cod_database_fobs_code          2019864
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              64014
_shelx_res_checksum              75152