(2,5-Dimethylimidazole){N,N′,N′′,N′′′-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate
Yang, Jun; Zhang, Cuijuan; Chu, Jiaxiang; IUCrData 9 (2024) x240497–; doi:10.1107/S2414314624004978

data_1571778
_publ_section_title
;
 (2,5-Dimethylimidazole){N,N&#x2032;,N&#x2032;&#x2032;,N&#x2032;&#x2032;&#x2032;-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II)
 chlorobenzene disolvate
;
_journal_coeditor_code           HB4469
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x240497
_journal_paper_doi               10.1107/S2414314624004978
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Mn (C68 H44 N12 O4) (C5 H8 N2)], 2C6 H5 Cl'
_chemical_formula_moiety         'C73 H52 Mn N14 O4, 2(C6 H5 Cl)'
_chemical_formula_sum            'C85 H62 Cl2 Mn N14 O4'
_chemical_formula_weight         1469.32
_chemical_name_systematic
'(2,5-Dimethylimidazole){<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.247(4)
_cell_length_b                   13.713(2)
_cell_length_c                   17.205(2)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    101.15
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.51
_cell_volume                     7136.2(16)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      101.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            142482
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.553
_diffrn_reflns_theta_min         2.005
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.613
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.353
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.031
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         14653
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0804
_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^)+(0.1079P)^2^+24.1645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                12171
_reflns_number_total             14653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4469.cif
_cod_data_source_block           I
_cod_database_code               1571778
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.894
_shelx_hkl_checksum              14539
_shelx_res_checksum              45622