Spectral and Structural Characterization of Amidate-Bridged Platinum−Thallium Complexes with Strong Metal−Metal Bonds
Chen, Wanzhi; Liu, Fenghui; Matsumoto, Kazuko; Autschbach, Jochen; Le Guennic, Boris; Ziegler, Tom; Maliarik, Mikhail; Glaser, Julius; Inorganic Chemistry 45 (2006) 4526–4536; doi:10.1021/ic051678o

data_4331853
_publ_section_title
;
 Spectral and Structural Characterization of Amidate-Bridged
 Platinum&#x2212;Thallium Complexes with Strong Metal&#x2212;Metal Bonds
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4526
_journal_page_last               4536
_journal_paper_doi               10.1021/ic051678o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C12 H34 N7 O13 Pt Tl'
_chemical_formula_weight         883.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.012(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.593(2)
_cell_length_b                   20.647(3)
_cell_length_c                   11.4166(19)
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.513
_cell_volume                     2691.1(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1124
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16903
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    11.240
_exptl_absorpt_correction_T_max  0.3021
_exptl_absorpt_correction_T_min  0.1581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     750
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                4243
_reflns_number_total             6152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051678osup1.cif
_cod_data_source_block           pttl3b
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2691.0(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4331853