Coordination Mode Dependent Excited State Behavior in Group 8 Phosphino(terthiophene) Complexes
Stephanie A. Moore; Jeffrey K. Nagle; Michael O. Wolf; Brian O. Patrick; Inorganic Chemistry 50 (2011) 5113–5122; doi:10.1021/ic200392n

data_4325242
_publ_section_title
;
 Coordination Mode Dependent Excited State Behavior in Group 8
 Phosphino(terthiophene) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5113
_journal_page_last               5122
_journal_paper_doi               10.1021/ic200392n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C44 H32 F6 N4 Os P2 S3'
_chemical_formula_weight         1079.06
_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                 130.9460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.8697(9)
_cell_length_b                   9.4270(2)
_cell_length_c                   28.1007(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.62
_cell_volume                     7977.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            54139
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    3.503
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       blade
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         9648
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0308P)^2^+13.4399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                7595
_reflns_number_total             9648
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200392n_si_003_2.cif
_cod_data_source_block           mw085
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4325242