[5,10,15,20-Tetrakis(4-tolyl)porphyrin]zinc(II) dichloromethane solvate
McGill, Sean; Nesterov, Vladimir N.; Gould, Stephanie L.; Acta Crystallographica Section E 66 (2010) m723–; doi:10.1107/S1600536810019963

data_2226615
_publ_section_title
;
 [5,10,15,20-Tetrakis(4-tolyl)porphyrin]zinc(II) dichloromethane
 solvate
;
_journal_coeditor_code           NK2033
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m723
_journal_paper_doi               10.1107/S1600536810019963
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C48 H36 N4)], C H2 Cl2'
_chemical_formula_moiety         'C48 H36 N4 Zn, C H2 Cl2'
_chemical_formula_sum            'C49 H38 Cl2 N4 Zn'
_chemical_formula_weight         819.10
_chemical_name_systematic
;
[5,10,15,20-Tetrakis(4-tolyl)porphyrin]zinc(II) dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.995(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.349(2)
_cell_length_b                   8.5273(14)
_cell_length_c                   15.637(3)
_cell_measurement_reflns_used    8831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.62
_cell_volume                     1906.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16249
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3533
_reflns_number_total             3901
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2033.cif
_cod_data_source_block           I
_cod_original_cell_volume        1906.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226615
_cod_database_fobs_code          2226615