Design and Evaluation of a Crystalline Hybrid of Molecular Conductors and Molecular Rotors
Cyprien Lemouchi; Cécile Mézière; Leokadiya Zorina; Sergey Simonov; Antonio Rodríguez-Fortea; Enric Canadell; Pawel Wzietek; Pascale Auban-Senzier; Claude Pasquier; Thierry Giamarchi; Miguel A. Garcia-Garibay; Patrick Batail; Journal of the American Chemical Society 134 (2012) 7880–7891; doi:10.1021/ja301484b

data_4117917
_publ_contact_author_address
;
Laboratoire MOLTECH-Anjou, CNRS-Universit\'e d'Angers, 
49045 Angers, France
;
_publ_contact_author_email       patrick.batail@univ-angers.fr
_publ_contact_author_name        'Dr. Patrick Batail'
_publ_section_title
;
 Design and Evaluation of a Crystalline Hybrid of Molecular Conductors and
 Molecular Rotors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7880
_journal_page_last               7891
_journal_paper_doi               10.1021/ja301484b
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H13 O4, 2(C9 H7 N O S6)'
_chemical_formula_sum            'C32 H27 N2 O6 S12'
_chemical_formula_weight         920.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2ya'
_symmetry_space_group_name_H-M   'P 1 a 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                 96.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.690(4)
_cell_length_b                   6.6624(12)
_cell_length_c                   18.941(11)
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1840.5(12)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       'combined \f and \w-scans'
_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  0.1198
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35569
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       needle
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+7.7435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                4558
_reflns_number_total             6350
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja301484b_si_003.cif
_cod_data_source_block           (EDT-TTF-CONH2)2+[BABCO-]_cp458a
_cod_original_sg_symbol_H-M      'P a'
_cod_database_code               4117917