Synthesis and properties of rhenium tricarbonyl complex bearing N-fused tetraphenylporphyrin ligand
Toganoh, Motoki; Ishizuka, Tomoya; Furuta, Hiroyuki; Chemical Communications  (2004) 2464–2465; doi:10.1039/b406234e

data_7111341
_publ_section_title
;
 Synthesis and properties of rhenium tricarbonyl complex bearing N-fused
 tetraphenylporphyrin ligand
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2464
_journal_page_last               2465
_journal_paper_doi               10.1039/b406234e
_journal_year                    2004
_chemical_formula_moiety         'C48 H29 Cl2 N4 O3 Re '
_chemical_formula_sum            'C48 H29 Cl2 N4 O3 Re'
_chemical_formula_weight         966.90
_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                 101.9270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8862(8)
_cell_length_b                   12.5444(7)
_cell_length_c                   21.0094(12)
_cell_measurement_reflns_used    9552
_cell_measurement_temperature    90.1
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      3.0
_cell_volume                     3838.6(4)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9926
_diffrn_measured_fraction_theta_max 0.9926
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26780
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1912.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.36
_refine_diff_density_min         -3.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6663
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
1.3726    -0.5266    0.6147
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                6663
_reflns_number_total             9137
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b406234esup1.cif
_cod_data_source_block           NFTPP-Re(CO)3
_cod_original_formula_sum        'C48 H29 Cl2 N4 O3 Re '
_cod_database_code               7111341