Poly[[[μ-5,10,15,20-tetrakis(4-methoxycarbonylphenyl)porphyrinato(2–)]zinc(II)] <i>N</i>,<i>N</i>'-dimethylacetamide disolvate]
Sankar Muniappan; Sophia Lipstman; Israel Goldberg; Acta Crystallographica Section C 62 (2006) m495–m497; doi:10.1107/S0108270106035840

data_2015599
_publ_section_title
;Poly[[[\m-5,10,15,20-tetrakis(4-methoxycarbonylphenyl)porphyrinato(2--)]zinc(II)]
 <i>N</i>,<i>N</i>'-dimethylacetamide disolvate]
;
_journal_coeditor_code           GA3024
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m495
_journal_page_last               m497
_journal_paper_doi               10.1107/S0108270106035840
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C52 H36 N4 O8)] , 2C4 H9 N O'
_chemical_formula_moiety         'C52 H36 N4 O8 Zn , 2C4 H9 N O'
_chemical_formula_sum            'C60 H54 N6 O10 Zn'
_chemical_formula_weight         1084.46
_chemical_name_systematic
;
Poly[[[\m-5,10,15,20-tetrakis(4-carbomethoxyphenyl)porphyrinato(2-)]zinc(II)]
N,N'-dimethylacetamide disolvate]
;
_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                 91.675(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8014(4)
_cell_length_b                   8.9030(4)
_cell_length_c                   21.1399(9)
_cell_measurement_reflns_used    5531
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.41
_cell_volume                     2596.43(18)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '1\% \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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19518
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0204P)^2^+3.6188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                4518
_reflns_number_total             6135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015599
_cod_database_fobs_code          2015599