Re(VII) complex of N-fused tetraphenylporphyrin.
Toganoh, Motoki; Ikeda, Shinya; Furuta, Hiroyuki; Chemical communications (Cambridge, England)  (2005) 4589–4591; doi:10.1039/b508208k

data_7113350
_publ_section_title
;
 Re(VII) complex of N-fused tetraphenylporphyrin.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4589
_journal_page_last               4591
_journal_paper_doi               10.1039/b508208k
_journal_year                    2005
_chemical_formula_moiety         'C44 H27 N4 O3 Re, C H2 Cl2, H2 O'
_chemical_formula_sum            'C45 H31 Cl2 N4 O4 Re'
_chemical_formula_weight         948.88
_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                79.190(1)
_cell_angle_beta                 83.834(1)
_cell_angle_gamma                75.902(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4652(5)
_cell_length_b                   12.3800(6)
_cell_length_c                   17.0943(8)
_cell_measurement_temperature    223.1
_cell_volume                     1904.28(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Brucker CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12134
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.30
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7757
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
600.2270 813.1450 233.2300
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                6426
_reflns_number_total             7757
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b508208k.txt
_cod_data_source_block           '_Templatetexray.inf'
_cod_original_formula_sum        'C45 H31 Cl2 N4 O4 Re '
_cod_database_code               7113350