Unusual Coordination Assemblies from Platinum(II) Thienyl and Bithienyl Complexes
Peili Teo; L. L. Koh; T. S. Andy Hor; Inorganic Chemistry 42 (2003) 7290–7296; doi:10.1021/ic034690u

data_4312429
_publ_section_title
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 Unusual Coordination Assemblies from Platinum(II) Thienyl and Bithienyl
 Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7290
_journal_page_last               7296
_journal_paper_doi               10.1021/ic034690u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C81 H65 Br2 Cl15 Fe2 P4 Pt2 S2'
_chemical_formula_weight         2419.78
_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                 97.1910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9506(10)
_cell_length_b                   17.2014(10)
_cell_length_c                   29.4006(17)
_cell_measurement_reflns_used    6398
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.144
_cell_measurement_theta_min      2.249
_cell_volume                     9006.8(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51783
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    4.904
_exptl_absorpt_correction_T_max  0.4404
_exptl_absorpt_correction_T_min  0.3209
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         15873
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+18.3987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                12443
_reflns_number_total             15873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034690usi20030619_111440.cif
_cod_data_source_block           2022
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4312429