[5,10,15,20-Tetrakis(4-methoxyphenyl)porphinato]zinc(II) 1,1,2,2-tetrachloroethane solvate
Puttaiah Bhyrappa; Karuppaiah Karunanithi; Babu Varghese; Acta Crystallographica Section E 63 (2007) m3201–m3202; doi:10.1107/S1600536807058941

data_2216776
_publ_section_title
;
 [5,10,15,20-Tetrakis(4-methoxyphenyl)porphinato]zinc(II)
 1,1,2,2-tetrachloroethane solvate
;
_journal_coeditor_code           SJ2403
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3201
_journal_page_last               m3202
_journal_paper_doi               10.1107/S1600536807058941
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C48 H36 N4 O4)] , C2 H2 Cl4'
_chemical_formula_moiety         'C48 H36 N4 O4 Zn , C2 H2 Cl4'
_chemical_formula_sum            'C50 H38 Cl4 N4 O4 Zn'
_chemical_formula_weight         966.01
_chemical_name_systematic
;
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphinato]zinc(II)
tetrachloroethane 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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3347(3)
_cell_length_b                   9.6644(2)
_cell_length_c                   15.6369(3)
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     2127.45(8)
_computing_cell_refinement
;
APEX2 (Bruker, 2004) and SAINT-Plus (Bruker, 2004)
;
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP32 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24295
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.8574
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0411P)^2^+2.7384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3427
_reflns_number_total             3756
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2403.cif
_cod_data_source_block           I
_cod_original_cell_volume        2127.44(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2216776
_cod_database_fobs_code          2216776