Binuclear Organoplatinum(IV) Complexes with Bridging Xylenediyl Groups: Formation of Supramolecular Polymers through Hydrogen Bonding
Au, Richard H. W.; Fraser, Christopher S. A.; Eisler, Dana J.; Jennings, Michael C.; Puddephatt, Richard J.; Organometallics 28 (2009) 1719–; doi:10.1021/om800889j

data_4083464
_publ_section_title
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 Binuclear Organoplatinum(IV) Complexes with Bridging Xylenediyl Groups:
 Formation of Supramolecular Polymers through Hydrogen Bonding
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1719
_journal_paper_doi               10.1021/om800889j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C62 H78 N6 O8 Pt2, 3(C3 H6 O), 2(F2 O2 P)'
_chemical_formula_sum            'C71 H96 F4 N6 O15 P2 Pt2'
_chemical_formula_weight         1801.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.852(2)
_cell_angle_beta                 73.539(2)
_cell_angle_gamma                76.794(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9500(5)
_cell_length_b                   14.5527(4)
_cell_length_c                   21.0671(6)
_cell_measurement_reflns_used    113176
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     3955.0(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.057
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41074
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.646
_exptl_absorpt_correction_T_max  0.7716
_exptl_absorpt_correction_T_min  0.4942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.317
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         13580
_refine_ls_number_restraints     827
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0229P)^2^+94.6227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                10762
_reflns_number_total             13580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om800889j_si_001.cif
_cod_data_source_block           8(PO2F2)2.3Me2CO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
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_cod_database_code               4083464