Biscopper Complexes of meso-Aryl-Substituted Hexaphyrin: Gable Structures and Varying Antiferromagnetic Coupling
Soji Shimizu; Venkataramanarao G. Anand; Ryuichiro Taniguchi; Ko Furukawa; Tatsuhisa Kato; Toshihiko Yokoyama; Atsuhiro Osuka; Journal of the American Chemical Society 126 (2004) 12280–12281; doi:10.1021/ja046102x

data_4112984
_publ_section_title
;
 Biscopper Complexes of meso-Aryl-Substituted Hexaphyrin: Gable Structures
 and Varying Antiferromagnetic Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12280
_journal_page_last               12281
_journal_paper_doi               10.1021/ja046102x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C69 H3 Cl5 Cu2 F42 N6 O3 '
_chemical_formula_sum            'C69 H3 Cl5 Cu2 F42 N6 O3'
_chemical_formula_weight         2066.11
_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             2004-08-11
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                86.66(4)
_cell_angle_beta                 74.89(4)
_cell_angle_gamma                84.63(4)
_cell_formula_units_Z            2
_cell_length_a                   13.964(6)
_cell_length_b                   16.264(7)
_cell_length_c                   16.295(8)
_cell_measurement_reflns_used    29340
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3555(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9669
_diffrn_measured_fraction_theta_max 0.9669
_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  0.046
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33052
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.70
_refine_diff_density_min         -3.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         19442
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                19442
_reflns_number_total             33052
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja046102xsi20040813_103721.cif
_cod_data_source_block           '_F-6-Cu-2-1_______________'
_cod_original_formula_sum        'C69 H3 Cl5 Cu2 F42 N6 O3 '
_cod_database_code               4112984