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_4310676
_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         'C70 H54 Cd2 N8 '
_chemical_formula_sum            'C70 H54 Cd2 N8'
_chemical_formula_weight         1232.07
_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                63.24(6)
_cell_angle_beta                 78.22(6)
_cell_angle_gamma                67.43(6)
_cell_formula_units_Z            2
_cell_length_a                   12.379(8)
_cell_length_b                   15.64(1)
_cell_length_c                   17.46(1)
_cell_measurement_reflns_used    26831
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2785(4)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.6779
_diffrn_measured_fraction_theta_max 0.6779
_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  0.092
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11492
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     745
_refine_ls_number_reflns         4499
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0080Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                4499
_reflns_number_total             8592
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic035294esi20031110_102443_2.cif
_cod_data_source_block           '_diphenyl-NCP-Cd-dimer(8)'
_cod_original_cell_volume        2784(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C70 H54 Cd2 N8 '
_cod_database_code               4310676