Mononuclear Organometallic Platinum(II) Complexes and Platinum(II)−Copper(I) Mixed Complexes from Symmetrical 3,5-Bis(iminoacetyl)pyrazolate Ligands
Moret, Marc-Etienne; Chen, Peter; Organometallics 27 (2008) 4903–; doi:10.1021/om800403y

data_4071814
_publ_section_title
;
 Mononuclear Organometallic Platinum(II) Complexes and
 Platinum(II)&#x2212;Copper(I) Mixed Complexes from Symmetrical
 3,5-Bis(iminoacetyl)pyrazolate Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4903
_journal_paper_doi               10.1021/om800403y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C60 H68 Cu N8 O4 Pt2 S2, C6 H6, Cl2 Cu'
_chemical_formula_sum            'C66 H74 Cl2 Cu2 N8 O4 Pt2 S2'
_chemical_formula_weight         1695.63
_chemical_name_systematic
;                                                                              
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;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 96.919(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8131(13)
_cell_length_b                   15.2421(12)
_cell_length_c                   17.6737(15)
_cell_measurement_reflns_used    8997
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      1.34
_cell_volume                     6635.6(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo + Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson,1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et Al., 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25361
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    5.032
_exptl_absorpt_correction_T_max  .9061
_exptl_absorpt_correction_T_min  .6331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing R.H. 1987'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut fragment'
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.682
_refine_diff_density_min         -2.656
_refine_diff_density_rms         .324
_refine_ls_extinction_coef       0.00206(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                9026
_reflns_number_total             13371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800403y_si_001.cif
_cod_data_source_block           moret17_ch_07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2/c'
_cod_database_code               4071814