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_4071818
_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         'C72 H74 Cu2 N8 Pt2,  1.5(C4 H8 O2)'
_chemical_formula_sum            'C78 H86 Cu2 N8 O3 Pt2'
_chemical_formula_weight         1700.81
_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                 108.050(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7025(13)
_cell_length_b                   13.3495(12)
_cell_length_c                   28.314(2)
_cell_measurement_reflns_used    52421
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.66
_cell_volume                     7080.6(10)
_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 .998
_diffrn_measured_fraction_theta_max .998
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            27193
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut fragment'
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.021
_refine_diff_density_rms         .131
_refine_ls_extinction_coef       0.00015(4)
_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   0.987
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         16238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0532P)^2^+6.7417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                12448
_reflns_number_total             16238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800403y_si_001.cif
_cod_data_source_block           moret23_ch_08
_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_cell_volume        7080.7(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4071818