Monitoring the formation of TTF dimers by Na+ complexation
Marc Salle; Magali Allain; Le Derf,Franck; Eric Levillain; Joel Lyskawa; S. Palacin; Pascal Viel; Chemical Communications  (2006) –; doi:10.1039/b518275a

data_7101172
_publ_section_title
;
Monitoring the formation of TTF dimers by Na+ complexation
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b518275a
_journal_year                    2006
_chemical_formula_moiety         'C76 H94 Cl5 N2 Na1 O14 S8'
_chemical_formula_sum            'C76 H94 Cl5 N2 Na O14 S8'
_chemical_formula_weight         1716.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2005-09-16T09:49:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.840(4)
_cell_length_b                   27.549(3)
_cell_length_c                   20.013(3)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.98
_cell_measurement_theta_min      2.13
_cell_volume                     9273(3)
_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 2.1e (Crystal Impact gbr 2001)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18991
_diffrn_reflns_theta_full        17.98
_diffrn_reflns_theta_max         17.98
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.8146
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.49
_refine_ls_R_factor_gt           0.173
_refine_ls_shift/su_max          0.091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4766
_reflns_number_gt                3213
_reflns_number_total             6174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b518275a.txt
_cod_database_code               7101172