A Comparison of Isomers: trans- andcis-Dicyanobis(para-ethylisocyanobenzene)Platinum
Dylla, Anthony G.; Janzen, Daron E.; Pomije, Marie K.; Mann, Kent R.; Organometallics 26 (2007) 6243–; doi:10.1021/om7008167

data_4074013
_publ_section_title
;
 A Comparison of Isomers:&#x00A0;trans-
 andcis-Dicyanobis(para-ethylisocyanobenzene)Platinum
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6243
_journal_paper_doi               10.1021/om7008167
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C20 H18 N4 Pt'
_chemical_formula_sum            'C20 H18 N4 Pt'
_chemical_formula_weight         509.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.729(4)
_cell_length_b                   20.074(5)
_cell_length_c                   6.2507(16)
_cell_measurement_reflns_used    899
_cell_measurement_temperature    173(2)
_cell_volume                     1848.1(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Platfrom CCD'
_diffrn_measurement_method       'area detector, 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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            18954
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    7.601
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.4980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.873
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                1361
_reflns_number_total             2117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7008167-file003.cif
_cod_data_source_block           03234h
_cod_original_cell_volume        1848.2(8)
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4074013