First metallamacrocyclic complexes of Pt(iv) with 3,3,3',3'-tetraalkyl-1,1'-phenylenedicarbonylbis(thioureas): synthesis by direct or electrolytic oxidative addition of I(2), Br(2) and Cl(2).
Westra, Arjan N.; Bourne, Susan A.; Koch, Klaus R.; Dalton transactions (Cambridge, England : 2003)  (2005) 2916–2924; doi:10.1039/b507188g

data_7008766
_publ_section_title
;
 First metallamacrocyclic complexes of Pt(iv) with
 3,3,3',3'-tetraalkyl-1,1'-phenylenedicarbonylbis(thioureas): synthesis
 by direct or electrolytic oxidative addition of I(2), Br(2) and Cl(2).
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2916
_journal_page_last               2924
_journal_paper_doi               10.1039/b507188g
_journal_year                    2005
_chemical_formula_moiety         'C36 H48 Br4 N8 O4 Pt2 S4'
_chemical_formula_sum            'C36 H48 Br4 N8 O4 Pt2 S4'
_chemical_formula_weight         1494.88
_chemical_name_common
;
cis-bis((mu2-3,3,3',3'-tetraethyl-1,1'-
isophthaloylbis(thioureato))di bromoplatinum(IV))
;
_chemical_name_systematic
;
cis-bis((mu2-3,3,3',3'-tetraethyl-1,1'-isophthaloylbis(thioureato))di
bromoplatinum(IV))
;
_chemical_temperature_decomposition_gt 195
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.137(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2877(11)
_cell_length_b                   18.736(2)
_cell_length_c                   13.8036(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2339.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  'X-SEED (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13755
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    9.615
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.707
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0493P)^2^+17.5147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                4538
_reflns_number_total             5027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507188g.txt
_cod_data_source_block           22MetmacPtBr4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified 'more than' ('>') a certain temperature. The value '> 195
(decomp.)' was changed to '195' - it should be numeric and without a
unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2339.1(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7008766