Synthesis and Structure of a Polymeric Complex of Tl(III) Containing Bis(semiquinone) Bridging Ligands
Gleb A. Abakumov; Vladimir K. Cherkasov; Vladimir I. Nevodchikov; Vyacheslav A. Kuropatov; Bruce C. Noll; Cortlandt G. Pierpont; Inorganic Chemistry 37 (1998) 6117–6119; doi:10.1021/ic980364g

data_4323160
_publ_section_title
;
 Synthesis and Structure of a Polymeric Complex of Tl(III) Containing
 Bis(semiquinone) Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6117
_journal_page_last               6119
_journal_paper_doi               10.1021/ic980364g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C17 H27 O3 Tl'
_chemical_formula_weight         483.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7022(2)
_cell_length_b                   12.61970(10)
_cell_length_c                   23.01100(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      62.48
_cell_measurement_theta_min      1.77
_cell_volume                     3688.62(7)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      166(2)
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30737
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    8.764
_exptl_absorpt_correction_T_max  0.223
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, R. H Acta Cryst. 1995 A51, 33-38.'
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_obs          0.0279
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+6.9764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0736
_refine_ls_wR_factor_obs         0.0647
_reflns_number_observed          4177
_reflns_number_total             5367
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980364g.cif
_cod_data_source_block           cp2
_cod_database_code               4323160