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_4304330
_publ_section_title
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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            'C38 H38 N4 O4.5 Pt'
_chemical_formula_weight         817.81
_chemical_name_common            Pt(4,4'-di-tBu-2,2'-bipyridine)(cat-nap)
_chemical_name_systematic
Pt(4,4'-di-tert-butyl-2,2'-bipyridine)(1,2-catecholate-4-naphthalimide)
_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                 110.836(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.9691(12)
_cell_length_b                   17.3615(8)
_cell_length_c                   15.6346(7)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      2.20
_cell_volume                     6588.1(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.985
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.35
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.309
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.2418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         11599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0228P)^2^+13.8707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                8609
_reflns_number_total             11599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701821d_818.cif
_cod_data_source_block           ch1jw22
_cod_depositor_comments
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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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_formula_sum        C38H38N4O4.50Pt
_cod_database_code               4304330