A dimethyl sulfoxide/chloroform clathrate of (dimethyl sulfoxide)(tetraphenylporphyrinato)zinc(II)
Vinodu, Mikki; Goldberg, Israel; Acta Crystallographica Section E 60 (2004) m579–m581; doi:10.1107/S1600536804008591

data_2203577
_publ_section_title
;
 A dimethyl sulfoxide/chloroform clathrate of (dimethyl
 sulfoxide)(tetraphenylporphyrinato)zinc(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m579
_journal_page_last               m581
_journal_paper_doi               10.1107/S1600536804008591
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Zn(C44 H28 N4)] , 1.79C2 H6 O S , 0.21C H Cl3'
_chemical_formula_moiety         'C44 H28 N4 Zn , 1.79C2 H6 O S , 0.21C H Cl3'
_chemical_formula_sum            'C47.79 H38.95 Cl0.63 N4 O1.79 S1.79 Zn'
_chemical_formula_weight         842.99
_chemical_name_systematic
;
Dimethyl sulfoxide/chloroform clathrate of
(dimethyl sulfoxide)(tetraphenylporphyrinato)zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.9607(9)
_cell_angle_beta                 81.5984(9)
_cell_angle_gamma                75.2901(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9118(3)
_cell_length_b                   11.0998(2)
_cell_length_c                   17.4255(4)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.24
_cell_volume                     2019.47(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and MERCURY (Bruno et al., 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1\% \f and \w'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16161
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_correction_T_min  0.7979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             875
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.587
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.8349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                6359
_reflns_number_total             8203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6295.cif
_cod_data_source_block           I
_cod_original_cell_volume        2019.60(8)
_cod_database_code               2203577
_cod_database_fobs_code          2203577