Syntheses of new electron donors with hydroxymethyl groups and studies on their cation-radical salts
Li, Hongxiang; Zhang, Deqing; Zhang, Bin; Yao, Youxin; Xu, Wei; Zhu, Daoben; Wang, Zhemin; Journal of Materials Chemistry 10 (2000) 2063–; doi:10.1039/b003041o

data_7203979
_publ_section_title
;
 Syntheses of new electron donors with hydroxymethyl groups and studies
 on their cation-radical salts
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2063
_journal_paper_doi               10.1039/b003041o
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C24 H24 Cl O4 S16'
_chemical_formula_weight         924.84
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                81.003(4)
_cell_angle_beta                 85.747(3)
_cell_angle_gamma                70.911(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9908(5)
_cell_length_b                   13.2399(5)
_cell_length_c                   15.0602(10)
_cell_measurement_reflns_used    23520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      0.993
_cell_volume                     1672.79(16)
_computing_cell_refinement       'Denzo(Nonius, 1995)'
_computing_data_collection       'Denzo(Nonius, 1995)'
_computing_data_reduction        'HKLScaleNonius, 1995)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.70
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf-Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7929
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   sortav
_exptl_absorpt_process_details   'R. Blessing, Acta Cryst., A51,33-37(1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin-plate
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+29.2123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2093
_reflns_number_gt                6055
_reflns_number_total             7929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003041o.txt
_cod_data_source_block           l
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203979