[5,10,15,20-Tetrakis(4-<i>tert</i>-butylphenyl)porphyrinato-κ^4^<i>N</i>]zinc(II) toluene solvate
Słota, Rudolf; Mele, Giuseppe; Ejsmont, Krzysztof; Domański, Andrzej A.; Sole, Roberta del; Acta Crystallographica Section E 63 (2007) m2582–m2582; doi:10.1107/S1600536807045953

data_2215636
_publ_section_title
;[5,10,15,20-Tetrakis(4-<i>tert</i>-butylphenyl)porphyrinato-\k^4^<i>N</i>]zinc(II)
 toluene solvate
;
_journal_coeditor_code           PV2028
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2582
_journal_page_last               m2582
_journal_paper_doi               10.1107/S1600536807045953
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C60 H60 N4)], C7 H8'
_chemical_formula_moiety         'C60 H60 N4 Zn, C7 H8'
_chemical_formula_sum            'C67 H68 N4 Zn'
_chemical_formula_weight         994.64
_chemical_name_systematic
;
[5,10,15,20-Tetrakis(4-<i>tert</i>-butylphenyl)porphyrinato-\k^4^N]zinc(II)
toluene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.892(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0277(16)
_cell_length_b                   9.5884(14)
_cell_length_c                   16.8714(16)
_cell_measurement_reflns_used    4533
_cell_measurement_temperature    85.00(10)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.22
_cell_volume                     2586.8(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      85.00(10)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14020
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4533
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.1154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                3375
_reflns_number_total             4533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C67 H68 N4 Zn '
_cod_database_code               2215636
_cod_database_fobs_code          2215636