Mixed-Valence Two-Legged MX-Ladder Complex with a Pair of Out-of-Phase Charge-Density Waves
Atsushi Kobayashi; Hiroshi Kitagawa; Journal of the American Chemical Society 128 (2006) 12066–12067; doi:10.1021/ja064082o

data_4110885
_publ_contact_author_email       akobascc@mbox.nc.kyushu-u.ac.jp
_publ_contact_author_fax         +81-92-642-2319
_publ_contact_author_name        'Atsushi Kobayashi'
_publ_contact_author_phone       +81-92-642-2319
_publ_section_title
;
 Mixed-Valence Two-Legged MX-Ladder Complex with a Pair of Out-of-Phase
 Charge-Density Waves
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12066
_journal_page_last               12067
_journal_paper_doi               10.1021/ja064082o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C18 H38 Br6 N8 O2 Pt2 '
_chemical_formula_sum            'C18 H38 Br6 N8 O2 Pt2'
_chemical_formula_weight         1268.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2005-06-18
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.1164(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.7649(5)
_cell_length_b                   33.821(2)
_cell_length_c                   10.9321(8)
_cell_measurement_reflns_used    5108
_cell_measurement_temperature    140.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5.1
_cell_volume                     3238.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.139
_diffrn_measured_fraction_theta_max 1.139
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16881
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    16.051
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2336.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.49
_refine_diff_density_min         -2.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6174
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+224.2235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                5783
_reflns_number_total             16881
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja064082osi20060609_032758.cif
_cod_data_source_block           '__1PtdnBr2bpyBr4'
_cod_original_formula_sum        'C18 H38 Br6 N8 O2 Pt2 '
_cod_database_code               4110885