Flexible Inner and Outer Coordination of Zn(II) N-Confused Porphyrin Complex
Hiroyuki Furuta; Tomoya Ishizuka; Atsuhiro Osuka; Journal of the American Chemical Society 124 (2002) 5622–5623; doi:10.1021/ja017016p

data_4114809
_publ_section_title
;
 Flexible Inner and Outer Coordination of Zn(II) N-Confused Porphyrin
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5622
_journal_page_last               5623
_journal_paper_doi               10.1021/ja017016p
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C54 H37 N6 O2 Zn '
_chemical_formula_sum            'C54 H37 N6 O2 Zn'
_chemical_formula_weight         867.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.040(8)
_cell_angle_beta                 70.377(3)
_cell_angle_gamma                66.321(5)
_cell_formula_units_Z            2
_cell_length_a                   13.067(2)
_cell_length_b                   13.443(2)
_cell_length_c                   14.917(2)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     2237.1(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9595
_diffrn_measured_fraction_theta_max 0.9595
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9826
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.245
_refine_ls_number_parameters     510
_refine_ls_number_reflns         4792
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.0150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                4792
_reflns_number_total             9826
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja017016p_s2_2.cif
_cod_data_source_block           '_NCTPP-ZnPyr'
_cod_original_cell_volume        2237.2(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C54 H37 N6 O2 Zn '
_cod_database_code               4114809