Luminescent Rhenium(I)-Dipyrrinato Complexes
Tracey M. McLean; Janice L. Moody; Mark R. Waterland; Shane G. Telfer; Inorganic Chemistry 51 (2012) 446–455; doi:10.1021/ic201877t

data_4327828
_publ_section_title
;
 Luminescent Rhenium(I)-Dipyrrinato Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              446
_journal_page_last               455
_journal_paper_doi               10.1021/ic201877t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C55 H44 Cl0 N2 O4.5 P2 Re'
_chemical_formula_weight         1053.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                99.761(7)
_cell_angle_beta                 91.342(6)
_cell_angle_gamma                90.080(6)
_cell_formula_units_Z            4
_cell_length_a                   11.9210(5)
_cell_length_b                   19.9068(6)
_cell_length_c                   21.6044(15)
_cell_measurement_reflns_used    5085
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      70.0
_cell_measurement_theta_min      6.5
_cell_volume                     5051.2(5)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_sigmaI/netI    0.1621
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60443
_diffrn_reflns_theta_full        72.11
_diffrn_reflns_theta_max         72.11
_diffrn_reflns_theta_min         6.64
_exptl_absorpt_coefficient_mu    5.674
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.120
_refine_diff_density_min         -3.708
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         18166
_refine_ls_number_restraints     678
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1233
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1558P)^2^+60.5173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3095
_refine_ls_wR_factor_ref         0.3484
_reflns_number_gt                12553
_reflns_number_total             18166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201877t_si_002_08.cif
_cod_data_source_block           3A
_cod_original_cell_volume        5051.2(4)
_cod_original_formula_sum        'C55 H44 Cl0 N2 O4.50 P2 Re'
_cod_database_code               4327828