Rhenium(I) Tricarbonyl Complexes of meso-Tetraaryl-21,23-diheteroporphyrins.
Kaur, Tejinder; Lee, Way-Zen; Ravikanth, Mangalampalli; Inorganic chemistry 55 (2016) 5305–5311; doi:10.1021/acs.inorgchem.6b00214

data_4347476
_publ_section_title
;
 Rhenium(I) Tricarbonyl Complexes of
 meso-Tetraaryl-21,23-diheteroporphyrins.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5305
_journal_page_last               5311
_journal_paper_doi               10.1021/acs.inorgchem.6b00214
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C57 H36 Cl3 N2 O9 Re3 Se2'
_chemical_formula_sum            'C57 H36 Cl3 N2 O9 Re3 Se2'
_chemical_formula_weight         1715.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.15(3)
_cell_angle_beta                 61.78(2)
_cell_angle_gamma                81.56(2)
_cell_formula_units_Z            2
_cell_length_a                   14.754(12)
_cell_length_b                   14.763(12)
_cell_length_c                   15.556(10)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.90
_cell_measurement_theta_min      2.62
_cell_volume                     2679(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_sigmaI/netI    0.1858
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23863
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    8.327
_exptl_absorpt_correction_T_max  0.8511
_exptl_absorpt_correction_T_min  0.3492
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.148
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                5007
_reflns_number_total             9463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00214_si_004.cif
_cod_data_source_block           a17563a
_cod_original_cell_volume        2679(3)
_cod_database_code               4347476