Nitrato(5,10,15,20-tetraphenylporphinato)manganese(III)–benzene–<i>n</i>-hexane (2/1/1)
Cao, Hongli; Wang, Junwen; Li, Jianfeng; IUCrData 7 (2022) x220386–; doi:10.1107/S2414314622003868

data_1566849
_publ_section_title
;
 Nitrato(5,10,15,20-tetraphenylporphinato)manganese(III)--benzene--<i>n</i>-hexane
 (2/1/1)
;
_journal_coeditor_code           WM4162
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x220386
_journal_paper_doi               10.1107/S2414314622003868
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac
'[Mn (C44 H28 N4 O3) (N O3)], 0.5C6 H14, 0.5C6 H6'
_chemical_formula_moiety         'C44 H28 Mn N5 O3, 0.5(C6 H14), 0.5(C6 H6)'
_chemical_formula_sum            'C50 H38 Mn N5 O3'
_chemical_formula_weight         811.79
_chemical_name_systematic
'Nitrato(5,10,15,20-tetraphenylporphinato)manganese(III)--benzene--<i>n</i>-hexane (2/1/1)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1021(10)
_cell_length_b                   21.5505(9)
_cell_length_c                   17.9807(9)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100.08
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.45
_cell_volume                     7789.4(6)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.08
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.744
_diffrn_reflns_theta_min         2.265
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8270
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+10.1161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                6163
_reflns_number_total             8270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4162sup1.cif
_cod_data_source_block           I
_cod_database_code               1566849
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              31711
_shelx_res_checksum              81465
_cod_database_fobs_code 1566849