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_4071815
_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         'C36 H37 K N4 Pt'
_chemical_formula_sum            'C36 H37 K N4 Pt'
_chemical_formula_weight         759.89
_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                 92.192(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5793(12)
_cell_length_b                   9.2999(11)
_cell_length_c                   28.4841(15)
_cell_measurement_reflns_used    17022
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.72
_cell_volume                     3329.8(5)
_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 .974
_diffrn_measured_fraction_theta_max .974
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11901
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    4.368
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut fragment'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.599
_refine_diff_density_rms         .174
_refine_ls_extinction_coef       0.0026(2)
_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   1.036
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         7439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0716P)^2^+0.8467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                6160
_reflns_number_total             7439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800403y_si_001.cif
_cod_data_source_block           moret18_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 21/c'
_cod_database_code               4071815