A One-Dimensional Coordination Polymer, BBDTA.InCl4: Possible Spin-Peierls Transition with High Critical Temperature of 108 K
Wataru Fujita; Kunio Awaga; Ryusuke Kondo; Seiichi Kagoshima; Journal of the American Chemical Society 128 (2006) 6016–6017; doi:10.1021/ja060979+

data_4110594
_publ_contact_author_address
;
RCMS, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan
;
_publ_contact_author_email       fujita@mbox.chem.nagoya-u.ac.jp
_publ_contact_author_fax         81-52-789-4552
_publ_contact_author_name        'Wataru Fujita'
_publ_contact_author_phone       ' 81-52-789-4552'
_publ_section_title
;
 A One-Dimensional Coordination Polymer, BBDTA.InCl4: Possible
 Spin-Peierls Transition with High Critical Temperature of 108 K
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6016
_journal_page_last               6017
_journal_paper_doi               10.1021/ja060979+
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C6 H2 Cl4 In N2 S4 '
_chemical_formula_sum            'C6 H2 Cl4 In N2 S4'
_chemical_formula_weight         486.986
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            3
_cell_length_a                   9.0400(4)
_cell_length_b                   10.4900(5)
_cell_length_c                   13.9240(8)
_cell_measurement_temperature    298
_cell_volume                     1320.41(11)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       'DIP Image plate'
_diffrn_measurement_method       IP
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1362
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark greenish'
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       Cube
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0431
_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
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+10.9952*P+(0.0530P)^2^+0.0000sin\q/\l]
 where P = 0.00000Fo^2^ + 1.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                782
_reflns_number_total             786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060979si20060210_013805.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'C m c m '
_cod_original_formula_sum        'C6 H2 Cl4 In N2 S4 '
_cod_database_code               4110594