Synthesis and Spectroscopic and Electronic Characterization of New Cis-Configured Di- to Multiplatinum Alkynyls
Long, Nicholas J.; Wong, Chun K.; White, Andrew J. P.; Organometallics 25 (2006) 2525–; doi:10.1021/om060007a

data_4075051
_publ_section_title
;
 Synthesis and Spectroscopic and Electronic Characterization of New
 Cis-Configured Di- to Multiplatinum Alkynyls
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2525
_journal_paper_doi               10.1021/om060007a
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C88 H76 P4 Pt2'
_chemical_formula_weight         1647.55
_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                75.072(3)
_cell_angle_beta                 79.571(3)
_cell_angle_gamma                88.599(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0775(4)
_cell_length_b                   13.4008(5)
_cell_length_c                   22.5520(7)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6549
_cell_measurement_theta_min      4.0597
_cell_volume                     3754.7(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37899
_diffrn_reflns_theta_full        32.73
_diffrn_reflns_theta_max         32.73
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  0.81455
_exptl_absorpt_correction_T_min  0.60091
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.446
_refine_diff_density_min         -2.420
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         24804
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0835
_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^)+(0.0768P)^2^+22.0970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                20867
_reflns_number_total             24804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060007arom20060313_063554.cif
_cod_data_source_block           Compound_2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075051