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_4327832
_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            'C65 H50 N3 O2 P2 Re'
_chemical_formula_weight         1153.22
_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                97.802(7)
_cell_angle_beta                 90.789(6)
_cell_angle_gamma                98.190(7)
_cell_formula_units_Z            2
_cell_length_a                   11.9337(2)
_cell_length_b                   12.8775(2)
_cell_length_c                   17.2623(12)
_cell_measurement_reflns_used    25586
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.99
_cell_measurement_theta_min      6.65
_cell_volume                     2600.0(2)
_computing_cell_refinement       'FS Process (Rigaku, 1998)'
_computing_data_collection       'Crystal Clear (Rigaku, 2005)'
_computing_data_reduction        'FS Process (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      'X images in steps of Y\%'
_diffrn_measurement_device_details 'Curved image plate'
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36914
_diffrn_reflns_theta_full        72.05
_diffrn_reflns_theta_max         71.99
_diffrn_reflns_theta_min         6.65
_exptl_absorpt_coefficient_mu    5.536
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.845
_refine_diff_density_min         -2.866
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+26.6734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                8416
_reflns_number_total             9720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201877t_si_002_12.cif
_cod_data_source_block           3E
_cod_original_cell_volume        2599.96(19)
_cod_database_code               4327832