Bis[(μ-1,3-diphenylpropane-1,3-dionato-<i>O</i>,<i>O</i>':<i>O</i>')dimethylthallium], [(CH~3~)~2~Tl(bzbz)]~2~
Britton, Doyle; Acta Crystallographica Section E 57 (2001) m176–m178; doi:10.1107/S1600536801005311

data_2200333
_publ_section_title
;Bis[(\m-1,3-diphenylpropane-1,3-dionato-<i>O</i>,<i>O</i>':<i>O</i>')dimethylthallium],
 [(CH~3~)~2~Tl(bzbz)]~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m176
_journal_page_last               m178
_journal_paper_doi               10.1107/S1600536801005311
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Tl2 (C H3)4 (C15 H11 O2)2]'
_chemical_formula_moiety         'C34 H34 O4 Tl2'
_chemical_formula_sum            'C34 H34 O4 Tl2'
_chemical_formula_weight         915.35
_chemical_name_systematic
;
Bis[(\m-1,3-diphenylpropane-1,3-dionato-O,O':O')dimethylthallium]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.0160(7)
_cell_length_b                   38.4862(12)
_cell_length_c                   17.2175(5)
_cell_measurement_reflns_used    7473
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.1
_cell_volume                     9287.5(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Siemens SMART area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_av_sigmaI/netI    .041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45301
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.43
_exptl_absorpt_correction_T_max  .124
_exptl_absorpt_correction_T_min  .025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .20
_refine_diff_density_max         2.00
_refine_diff_density_min         -2.31
_refine_ls_extinction_coef       .000173(15)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.042P)^2^+96.0P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                7122
_reflns_number_total             8309
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om6014.cif
_cod_data_source_block           I
_cod_database_code               2200333
_cod_database_fobs_code          2200333