meso-α,α-5,15-Bis(o-nicotinamidophenyl)-10,20-diphenylporphyrin n-hexane monosolvate
Sun, Xiaotao; Li, Jianfeng; IUCrData 8 (2023) x231085–; doi:10.1107/S2414314623010854

data_1570593
_publ_section_title
;
 meso-\a,\a-5,15-Bis(o-nicotinamidophenyl)-10,20-diphenylporphyrin
 n-hexane monosolvate
;
_journal_coeditor_code           BH4080
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x231085
_journal_paper_doi               10.1107/S2414314623010854
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C56 H38 N8 O2, C6 H14'
_chemical_formula_moiety         'C56 H38 N8 O2, C6 H14'
_chemical_formula_sum            'C62 H52 N8 O2'
_chemical_formula_weight         941.11
_chemical_name_common
;<i>meso</i>-\a,\a-5,15-Bis(<i>o</i>-nicotinamidophenyl)-10,20-diphenylporphyrin
<i>n</i>-hexane monosolvate
;
_chemical_name_systematic
;<i>meso</i>-\a,\a-5,15-Bis(2-nicotinamidophenyl)-10,20-diphenylporphyrin
<i>n</i>-hexane 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'
_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                84.624(2)
_cell_angle_beta                 84.857(3)
_cell_angle_gamma                85.114(4)
_cell_formula_units_Z            4
_cell_length_a                   13.4628(2)
_cell_length_b                   17.2828(3)
_cell_length_c                   21.7586(4)
_cell_measurement_reflns_used    1983
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     5005.05(15)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (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      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93444
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.760
_diffrn_reflns_theta_min         1.887
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9724
_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    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.677
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.443
_refine_ls_extinction_coef       0.0090(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i>  (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         21131
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+6.4713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                14764
_reflns_number_total             21131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4080.cif
_cod_data_source_block           I
_cod_database_code               1570593
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              83691
_shelx_res_checksum              20528