Platinum(II) Diimine Complexes with Catecholate Ligands Bearing Imide Electron-Acceptor Groups: Synthesis, Crystal Structures, (Spectro)Electrochemical and EPR studies, and Electronic Structure
Nail M. Shavaleev; E. Stephen Davies; Harry Adams; Jonathan Best; Julia A. Weinstein; Inorganic Chemistry 47 (2008) 1532–1547; doi:10.1021/ic701821d

data_4304331
_publ_section_title
;
Platinum(II) Diimine Complexes with Catecholate Ligands Bearing Imide
Electron-Acceptor Groups: Synthesis, Crystal Structures,
(Spectro)Electrochemical and EPR studies, and Electronic Structure
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1532
_journal_page_last               1547
_journal_paper_doi               10.1021/ic701821d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C32 H32 N3 O4.5 Pt'
_chemical_formula_weight         725.70
_chemical_name_common
Pt(4,4'-di-tBu-2,2'-bipy)(1,2-catecholate-4-phthalimide)
_chemical_name_systematic
Pt(4,4'-di-tert-butyl-2,2'-bipyridine)(1,2-catecholate-4-phthalimide)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 110.791(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7373(15)
_cell_length_b                   16.6141(10)
_cell_length_c                   15.1213(8)
_cell_measurement_reflns_used    30112
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.740
_cell_measurement_theta_min      5.621
_cell_volume                     6044.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29202
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.684
_exptl_absorpt_correction_T_max  0.6033
_exptl_absorpt_correction_T_min  0.4396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.0016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6981
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                5145
_reflns_number_total             6981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701821d_819.cif
_cod_data_source_block           ch1jw24
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        C32H32N3O4.50Pt
_cod_database_code               4304331