Charge-Density-Wave to Mott-Hubbard Phase Transition in Quasi-One-Dimensional Bromo-Bridged Pd Compounds
Shinya Takaishi; Mitsuhito Takamura; Takashi Kajiwara; Masahiro Yamashita; Muneaki Iwata; Hiroyuki Matsuzaki; Hiroshi Okamoto; Hisaaki Tanaka; Shin-ichi Kuroda; Hiroyuki Nishikawa; Hiroki Oshio; Kenichi Kato; Masaki Takata; Journal of the American Chemical Society 130 (2008) 12080–12084; doi:10.1021/ja8032026

data_4108302
_publ_contact_author_email       takaishi@agnus.chem.tohoku.ac.jp
_publ_contact_author_fax         +81-22-795-6548
_publ_contact_author_name        'Shinya Takaishi'
_publ_contact_author_phone       +81-22-795-3878
_publ_section_title
;
 Charge-Density-Wave to Mott-Hubbard Phase Transition in
 Quasi-One-Dimensional Bromo-Bridged Pd Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12080
_journal_page_last               12084
_journal_paper_doi               10.1021/ja8032026
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C32 H66 Br N4 O15 Pd S2'
_chemical_formula_weight         997.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.012(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.725(9)
_cell_length_b                   10.569(6)
_cell_length_c                   28.364(16)
_cell_measurement_temperature    259(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     4642(5)
_computing_data_collection       'Bruker SMART 1000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      523(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16445
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.1973
_exptl_absorpt_correction_T_min  0.1973
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       plate
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.246(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          1.740
_refine_ls_shift/su_mean         0.134
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                6143
_reflns_number_total             10011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8032026_si_003.cif
_cod_data_source_block           pdc5259
_cod_original_cell_volume        4642(4)
_cod_database_code               4108302