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_4114808
_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         'C94 H66 N8 O7 Zn4, 2(C7 H8), 2(C6 H6) '
_chemical_formula_sum            'C120 H94 N8 O7 Zn4'
_chemical_formula_weight         2021.63
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.327(1)
_cell_length_b                   17.0084(8)
_cell_length_c                   26.990(1)
_cell_measurement_reflns_used    29272
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     10330.4(8)
_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 0.9897
_diffrn_measured_fraction_theta_max 0.9897
_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  0.070
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12126
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.228
_refine_ls_number_parameters     593
_refine_ls_number_reflns         4028
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4028
_reflns_number_total             12126
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja017016p_s2_1.cif
_cod_data_source_block           '_NCTPP-Zn-dimer'
_cod_original_cell_volume        10330.2(8)
_cod_original_formula_sum        'C120 H94 N8 O7 Zn4 '
_cod_database_code               4114808