[5,10,15,20-Tetrakis(pentafluorophenyl)porphyrinato]zinc(II) benzene disolvate
Lin, Zeyuan; Li, Jianfeng; IUCrData 5 (2020) x200877–; doi:10.1107/S2414314620008779

data_1558561
_publ_section_title
;
 [5,10,15,20-Tetrakis(pentafluorophenyl)porphyrinato]zinc(II) benzene
 disolvate
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200877
_journal_paper_doi               10.1107/S2414314620008779
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Zn (C44 H8 F20 N4)], 2C6 H6'
_chemical_formula_moiety         'C44 H8 F20 N4 Zn, 2(C6 H6)'
_chemical_formula_sum            'C56 H20 F20 N4 Zn'
_chemical_formula_weight         1194.13
_chemical_name_systematic
;
[5,10,15,20-Tetrakis(pentafluorophenyl)porphyrinato]zinc(II) benzene
disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 123.428(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.176(7)
_cell_length_b                   6.3699(13)
_cell_length_c                   26.382(5)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1070
_cell_measurement_theta_min      2.8566
_cell_volume                     4793.2(17)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_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), <i>OLEX2</i>
 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
<i>SHELXT2014/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_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  0.0437
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22042
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.303
_diffrn_reflns_theta_min         2.400
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0342
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                4369
_reflns_number_total             5287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            im4008sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4793.4(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558561
_shelx_estimated_absorpt_t_min   0.101
_shelx_estimated_absorpt_t_max   0.523
_shelx_hkl_checksum              52771
_shelx_res_checksum              76810
_cod_database_fobs_code 1558561