Structures and Ligand Exchange of N-Confused Porphyrin Dimer Complexes with Group 12 Metals
Hiroyuki Furuta; Tatsuki Morimoto; Atsuhiro Osuka; Inorganic Chemistry 43 (2004) 1618–1624; doi:10.1021/ic035294e

data_4310675
_publ_contact_author_email       hfuruta@cstf.Kyushu-u.ac.jp
_publ_contact_author_fax         +81-92-651-5606
_publ_contact_author_name        'Hiroyuki Furuta'
_publ_contact_author_phone       +81-92-642-3548
_publ_section_title
;
 Structures and Ligand Exchange of N-Confused Porphyrin Dimer Complexes
 with Group 12 Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1618
_journal_page_last               1624
_journal_paper_doi               10.1021/ic035294e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C68 H48 Cl4 N8 Zn2 '
_chemical_formula_sum            'C68 H48 Cl4 N8 Zn2'
_chemical_formula_weight         1249.75
_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                67.493(4)
_cell_angle_beta                 81.366(3)
_cell_angle_gamma                63.664(5)
_cell_formula_units_Z            2
_cell_length_a                   13.9012(4)
_cell_length_b                   14.5110(3)
_cell_length_c                   16.5462(4)
_cell_measurement_reflns_used    18409
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     2762.66(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9598
_diffrn_measured_fraction_theta_max 0.9598
_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  0.049
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46758
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.20
_refine_diff_density_min         -2.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10192
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 20.0000\s(Fo^2^) + 10.0000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                10192
_reflns_number_total             12164
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic035294esi20031110_102443_1.cif
_cod_data_source_block           '_diphenyl-NCPZn-dimer(7)'
_cod_original_cell_volume        2762.7(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C68 H48 Cl4 N8 Zn2 '
_cod_database_code               4310675