Doubly N-Confused Hexaphyrin: A Novel Aromatic Expanded Porphyrin that Complexes Bis-metals in the Core
Alagar Srinivasan; Tomoya Ishizuka; Atsuhiro Osuka; Hiroyuki Furuta; Journal of the American Chemical Society 125 (2003) 878–879; doi:10.1021/ja029018v

data_4113406
_publ_section_title
;
 Doubly N-Confused Hexaphyrin: A Novel Aromatic Expanded Porphyrin that
 Complexes Bis-metals in the Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              878
_journal_page_last               879
_journal_paper_doi               10.1021/ja029018v
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C66 H10 F30 N6 O2 Ni2 '
_chemical_formula_sum            'C66 H10 F30 N6 Ni2 O2'
_chemical_formula_weight         1606.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.829(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8948(7)
_cell_length_b                   17.819(1)
_cell_length_c                   29.433(2)
_cell_measurement_reflns_used    38765
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     6238.4(7)
_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    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9578
_diffrn_measured_fraction_theta_max 0.9578
_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  0.249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            49112
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     483
_refine_ls_number_reflns         3612
_refine_ls_R_factor_gt           0.1130
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                3612
_reflns_number_total             14164
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja029018v-2_s2_2.cif
_cod_data_source_block           '_Ni-NCHexa(7)________________'
_cod_original_cell_volume        6238.4(6)
_cod_original_formula_sum        'C66 H10 F30 N6 O2 Ni2 '
_cod_database_code               4113406