[2,3,7,8,13,14,17,18-Octakis(ethylsulfanyl)-5,10,15,20-porphyrazinato]zinc(II)
Akkurt, Mehmet; Coşkun, Naciye Yılmaz; Kılıçaslan, Fatma Aytan; Yalçın, Sabiha Manav; Büyükgüngör, Orhan; Gül, Ahmet; Acta Crystallographica Section E 66 (2010) m998–m999; doi:10.1107/S1600536810028588

data_2226998
_publ_section_title
;
 [2,3,7,8,13,14,17,18-Octakis(ethylsulfanyl)-5,10,15,20-porphyrazinato]zinc(II)
;
_journal_coeditor_code           LH5086
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m998
_journal_page_last               m999
_journal_paper_doi               10.1107/S1600536810028588
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C32 H40 N8 S8)]'
_chemical_formula_moiety         'C32 H40 N8 S8 Zn'
_chemical_formula_sum            'C32 H40 N8 S8 Zn'
_chemical_formula_weight         858.67
_chemical_name_systematic
;
[2,3,7,8,13,14,17,18-Octakis(ethylsulfanyl)-5,10,15,20-porphyrazinato]zinc(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.79730(10)
_cell_length_b                   27.2813(3)
_cell_length_c                   32.0903(6)
_cell_measurement_reflns_used    86381
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      1.27
_cell_volume                     7701.73(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7282
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin <i>et al.</i>, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7282
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+1.4010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                5696
_reflns_number_total             7282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5086.cif
_cod_data_source_block           I
_cod_database_code               2226998
_cod_database_fobs_code          2226998