Rhenium(i) tricarbonyl complex of 5,20-bis(p-tolyl)-10,15-bis(p-methoxyphenyl)-21-selenaporphyrin: first X-ray structural characterization of metal complex of 21-selenaporphyrin.
Ghosh, Avijit; Gonnade, Rajesh; Ravikanth, Mangalampalli; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10798–10806; doi:10.1039/c3dt51024g

data_7021719
_publ_section_title
;
 Rhenium(i) tricarbonyl complex of
 5,20-bis(p-tolyl)-10,15-bis(p-methoxyphenyl)-21-selenaporphyrin: first
 X-ray structural characterization of metal complex of 21-selenaporphyrin.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10798
_journal_page_last               10806
_journal_paper_doi               10.1039/c3dt51024g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C51 H36 N3 O5 Re Se, 0.5(CHCl3)'
_chemical_formula_sum            'C51.5 H36 Cl1.5 N3 O5 Re Se'
_chemical_formula_weight         1095.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.682(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2507(7)
_cell_length_b                   14.6302(4)
_cell_length_c                   25.5440(7)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.30
_cell_volume                     8671.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Smart APEX II'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and Omega Scan'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35921
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    3.788
_exptl_absorpt_correction_T_max  0.5269
_exptl_absorpt_correction_T_min  0.2458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             4324
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.19
_refine_diff_density_max         6.508
_refine_diff_density_min         -2.083
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8510
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+177.1458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                7742
_reflns_number_total             8510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51024g.txt
_cod_data_source_block           rese
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C51.50 H36 Cl1.50 N3 O5 Re Se'
_cod_database_code               7021719