Bromide-bridged palladium(III) chain complexes showing charge bistability near room temperature
Shohei Kumagai; Shinya Takaishi; Brian K. Breedlove; Hiroshi Okamoto; Hisaaki Tanaka; Shin-ichi Kuroda; Masahiro Yamashita; Chem.Commun. 50 (2014) 8382–; doi:10.1039/C4cc02547D

data_7115321
_publ_section_title
;
 Bromide-bridged palladium(III) chain complexes showing charge bistability
 near room temperature
;
_journal_name_full               Chem.Commun.
_journal_page_first              8382
_journal_paper_doi               10.1039/C4cc02547D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C38 H80 Br N4 O15 Pd S2'
_chemical_formula_weight         1083.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.437(5)
_cell_angle_beta                 89.103(5)
_cell_angle_gamma                86.149(5)
_cell_formula_units_Z            1
_cell_length_a                   5.207(3)
_cell_length_b                   8.066(5)
_cell_length_c                   30.666(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1278.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.831
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6546
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_correction_T_min  0.5119
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             569
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.989
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                5447
_reflns_number_total             6238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02547d2.cif
_cod_data_source_block           pdbrmalc7rt_0m
_cod_original_cell_volume        1278.8(14)
_cod_database_code               7115321