Electrochromic Platinum(II) Complexes Derived from Azobenzene and Zwitterionic Quinonoid Ligands: Electronic and Geometric Structures
Deibel, Naina; Hohloch, Stephan; Sommer, Michael G.; Schweinfurth, David; Ehret, Fabian; Braunstein, Pierre; Sarkar, Biprajit; Organometallics 32 (2013) 7366–; doi:10.1021/om4009179

data_4082122
_publ_section_title
;
 Electrochromic Platinum(II) Complexes Derived from Azobenzene and
 Zwitterionic Quinonoid Ligands: Electronic and Geometric Structures
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7366
_journal_paper_doi               10.1021/om4009179
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C75 H90 N12 O9 Pt4'
_chemical_formula_weight         2083.95
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b 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            2
_cell_length_a                   17.757(5)
_cell_length_b                   19.172(5)
_cell_length_c                   10.763(3)
_cell_measurement_reflns_used    3046
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.12
_cell_volume                     3664.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       '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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31701
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    7.677
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.951
_refine_diff_density_min         -2.544
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0691P)^2^+21.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3046
_reflns_number_total             4205
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om4009179_si_002.cif
_cod_data_source_block           sar233o
_cod_original_cell_volume        3664.2(17)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4082122