(Methanol){α-5,10,15:β-20-tetrakis[2-(chloroacetamido)phenyl]porphyrin}zinc(II) chloroform solvate
Ricard, David; Richard, Philippe; Boitrel, Bernard; Acta Crystallographica Section E 57 (2001) m404–m406; doi:10.1107/S1600536801012788

data_2200577
_publ_section_title
;(Methanol){\a-5,10,15:\b-20-tetrakis[2-(chloroacetamido)phenyl]porphyrin}zinc(II)
 chloroform solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m404
_journal_page_last               m406
_journal_paper_doi               10.1107/S1600536801012788
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn (C52 H36 Cl4 N8 O4) (C H4 O)], C H Cl3'
_chemical_formula_moiety         'C53 H40 Cl4 N8 O5 Zn, C H Cl3'
_chemical_formula_sum            'C54 H41 Cl7 N8 O5 Zn'
_chemical_formula_weight         1195.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.009(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.078(6)
_cell_length_b                   17.899(7)
_cell_length_c                   22.79(9)
_cell_measurement_reflns_used    19872
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     5153(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19872
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .90
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0845P)^2^+10.6403P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .187
_reflns_number_gt                7802
_reflns_number_total             11775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6045.cif
_cod_data_source_block           I
_cod_original_cell_volume        515E1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200577
_cod_database_fobs_code          2200577