Thallophilic Interactions in Aryloxide Compounds: the {Tl2(μ2-OAr)4} Structural Motif in (TlOAr)4and Tl2Cu(OAr)4Compounds
Childress, Montana V.; Millar, David; Alam, Todd M.; Kreisel, Kevin A.; Yap, Glenn P. A.; Zakharov, Lev N.; Golen, James A.; Rheingold, Arnold L.; Doerrer, Linda H.; Inorganic Chemistry 45 (2006) 3864–3877; doi:10.1021/ic050955o

data_4331550
_publ_section_title
;
 Thallophilic Interactions in Aryloxide Compounds:&#x00A0; the
 {Tl2(\m2-OAr)4} Structural Motif in (TlOAr)4and Tl2Cu(OAr)4Compounds
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3864
_journal_page_last               3877
_journal_paper_doi               10.1021/ic050955o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C32 H12 F24 O4 Tl4, C4 H8 O'
_chemical_formula_sum            'C36 H20 F24 O5 Tl4'
_chemical_formula_weight         1806.00
_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                 92.8680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3790(16)
_cell_length_b                   20.8008(15)
_cell_length_c                   9.7563(7)
_cell_measurement_reflns_used    5271
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.44
_cell_volume                     4535.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16263
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    14.306
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.172
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0582P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                4709
_reflns_number_total             5342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050955osup1.cif
_cod_data_source_block           doe41_TlOC8H3F6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4331550