Modification of Binuclear Pt-Tl Bonded Complexes by Attaching Bipyridine Ligands to the Thallium Site
Guibin Ma; Mikael Kritikos; Mikhail Maliarik; Julius Glaser; Inorganic Chemistry 43 (2004) 4328–4340; doi:10.1021/ic034571e

data_4311205
_publ_contact_author
; Mikael Kritikos
  Structural Chemistry
  Arrhenius Laboratory
  Stockholm University
  10691 Stockholm
  Sweden
;
_publ_contact_author_email       mkr@struc.su.se
_publ_contact_author_fax         46(8)163118
_publ_contact_author_phone       46(8)161440
_publ_section_title
;
 Modification of Binuclear Pt-Tl Bonded Complexes by Attaching Bipyridine
 Ligands to the Thallium Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4328
_journal_page_last               4340
_journal_paper_doi               10.1021/ic034571e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H42 Cl3 N6 O15 S3 Tl'
_chemical_formula_weight         1205.69
_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                 90.076(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9234(14)
_cell_length_b                   36.522(4)
_cell_length_c                   12.0265(14)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    243(1)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1.6
_cell_volume                     4797.9(10)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED  (STOE, 1996)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1999) and PLATON99  (Spek, 2000)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29016
_diffrn_reflns_theta_full        24.02
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;The crystal shape and size were optimized
using equivalent reflections with the program X-Shape.
Absorption  correction was made with the program X-Red
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2335
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.107
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0977P)^2^+3.0719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                5976
_reflns_number_total             7230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034571esi20040408_033706_2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4797.9(9)
_cod_database_code               4311205