Bis(1-methylimidazole)[<i>meso</i>-α,α,α,α-tetrakis(<i>o</i>-nicotinamidophenyl)porphinato]iron(II)‒1-methylimidazole‒tetrahydrofuran (1/1/1.5)
Fan, Yingying; Li, Jianfeng; IUCrData 6 (2021) –; doi:10.1107/S2414314621005319

data_1562858
_publ_section_title
;
 Bis(1-methylimidazole)[<i>meso</i>-\a,\a,\a,\a-tetrakis(<i>o</i>-nicotinamidophenyl)porphinato]iron(II)--1-methylimidazole--tetrahydrofuran
 (1/1/1.5)
;
_journal_coeditor_code           BH4061
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2414314621005319
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac
'[Fe (C68 H44 N12 O4) (C4 H6 N2)2] , C4 H6 N2, 1.5C4 H8 O'
_chemical_formula_moiety         'C76 H56 Fe N16 O4, C4 H6 N2, 1.5(C4 H8 O)'
_chemical_formula_sum            'C86 H74 Fe N18 O5.5'
_chemical_formula_weight         1503.48
_chemical_name_systematic
;
Bis(1-methylimidazole)[<i>meso</i>-\a,\a,\a,\a-tetrakis(<i>o</i>-\
nicotinamidophenyl)porphinato]iron(II)--1-methylimidazole--tetrahydrofuran
(1/1/1.5)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                75.588(5)
_cell_angle_beta                 76.138(4)
_cell_angle_gamma                74.316(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0880(18)
_cell_length_b                   13.8413(18)
_cell_length_c                   22.771(3)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6243
_cell_measurement_theta_min      2.2570
_cell_volume                     3780.3(9)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST System'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0585
_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       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            67154
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.786
_diffrn_reflns_theta_min         2.193
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.816
_refine_diff_density_min         -0.804
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         16109
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1118P)^2^+7.2076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                11563
_reflns_number_total             16109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4061sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C86 H74 Fe N18 O5.50'
_cod_database_code               1562858
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              97668
_shelx_res_checksum              40918
_cod_database_fobs_code 1562858