Synthesis, Properties, and Crystal Structure of a Novel Anthracene-Bridged Molybdenum-Zinc Porphyrin Dimer
Tetsuaki Fujihara; Kiyoshi Tsuge; Yoichi Sasaki; Yasuhiro Kaminaga; Taira Imamura; Inorganic Chemistry 41 (2002) 1170–1176; doi:10.1021/ic010323b

data_4317614
_publ_contact_author_address
;
      Division of Chemistry, Graduate School of Science, Hokkaido University,
      Kita-ku, Sapporo, 060-0810, Japan

;
_publ_contact_author_email       ' timamura@sci.hokudai.ac.jp '
_publ_contact_author_fax         ' +81-11-706-3447 '
_publ_contact_author_name        ' Taira Imamura'
_publ_contact_author_phone       ' +81-11-706-3819 '
_publ_section_title
;
 Synthesis, Properties, and Crystal Structure of a Novel
 Anthracene-Bridged Molybdenum-Zinc Porphyrin Dimer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1170
_journal_page_last               1176
_journal_paper_doi               10.1021/ic010323b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C81.17 H86.33 Cl2.33 Mo N8 O3 Zn'
_chemical_formula_weight         1465.92
_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'
_audit_creation_date             'Wed Sep 12 21:32:53 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90.968(3)
_cell_angle_beta                 113.108(4)
_cell_angle_gamma                96.501(4)
_cell_formula_units_Z            2
_cell_length_a                   15.285(1)
_cell_length_b                   19.964(2)
_cell_length_c                   13.691(1)
_cell_measurement_reflns_used    20718
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.9
_cell_volume                     3809.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9429
_diffrn_measurement_device_type  'Rigaku R-Axis Rapid'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_UB_11      0.02181
_diffrn_orient_matrix_UB_12      -0.01369
_diffrn_orient_matrix_UB_13      0.07493
_diffrn_orient_matrix_UB_21      0.01702
_diffrn_orient_matrix_UB_22      0.04863
_diffrn_orient_matrix_UB_23      0.02670
_diffrn_orient_matrix_UB_31      -0.06619
_diffrn_orient_matrix_UB_32      0.00085
_diffrn_orient_matrix_UB_33      -0.00270
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44244
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.49
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.883
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     891
_refine_ls_number_reflns         9602
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.0037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                9602
_reflns_number_total             16489
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic010323b.cif
_cod_data_source_block           (DPA)[MoO(OMe)]Zn(MeOH)
_cod_original_cell_volume        3809.5(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C81.17 H86.33 Cl2.33 N8 Mo O3 Zn '
_cod_database_code               4317614