(Dimethylacetamide)(tetraphenylporphyrinato)zinc(II)
Sophia Lipstman; Sankar Muniappan; Israel Goldberg; Acta Crystallographica Section E 62 (2006) m2330–m2332; doi:10.1107/S1600536806034064

data_2210417
_publ_section_title
;
 (Dimethylacetamide)(tetraphenylporphyrinato)zinc(II)
;
_journal_coeditor_code           WN2064
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2330
_journal_page_last               m2332
_journal_paper_doi               10.1107/S1600536806034064
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C44 H28 N4) (C4 H9 N O)]'
_chemical_formula_moiety         'C48 H37 N5 O Zn'
_chemical_formula_sum            'C48 H37 N5 O Zn'
_chemical_formula_weight         765.20
_chemical_name_systematic
;
(Dimethylacetamide)(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           SHELXL-97
_cell_angle_alpha                85.2552(6)
_cell_angle_beta                 80.3160(6)
_cell_angle_gamma                83.4235(5)
_cell_formula_units_Z            2
_cell_length_a                   10.59140(10)
_cell_length_b                   11.94720(10)
_cell_length_c                   14.7234(3)
_cell_measurement_reflns_used    6755
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.15
_cell_volume                     1820.60(4)
_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 (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20517
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.9708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                7524
_reflns_number_total             8687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2064.cif
_cod_data_source_block           I
_cod_database_code               2210417
_cod_database_fobs_code          2210417