Bis(2,6-dinitroaryl)platinum(II) Complexes. Cis/Trans Isomerization†
Vicente, José; Arcas, Aurelia; Gálvez-López, María-Dolores; Jones, Peter G.; Organometallics 25 (2006) 4247–; doi:10.1021/om060398t

data_4075609
_publ_section_title
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 Bis(2,6-dinitroaryl)platinum(II) Complexes. Cis/Trans
 Isomerization&#x2020;
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4247
_journal_paper_doi               10.1021/om060398t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C28 H28 Cl3 N5 O14 Pt'
_chemical_formula_weight         959.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 104.698(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.917(3)
_cell_length_b                   8.5440(8)
_cell_length_c                   51.357(5)
_cell_measurement_reflns_used    6724
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.32
_cell_volume                     13971(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.1363
_diffrn_reflns_av_sigmaI/netI    0.1388
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            164110
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    4.321
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3962
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.240
_refine_diff_density_min         -3.800
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment
'riding; methyls staggered except for isocyanide methyls, which may not be reliable'
_refine_ls_matrix_type           blocked
_refine_ls_number_parameters     1701
_refine_ls_number_reflns         28569
_refine_ls_number_restraints     3554
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                16444
_reflns_number_total             28569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060398tsi20060509_081700.cif
_cod_data_source_block           aboad
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4075609