Multistability in a BEDT-TTF Based Molecular Conductor
Elena Laukhina; José Vidal-Gancedo; Vladimir Laukhin; Jaume Veciana; Igor Chuev; Vladislava Tkacheva; Klaus Wurst; Concepció Rovira; Journal of the American Chemical Society 125 (2003) 3948–3953; doi:10.1021/ja0280123

data_4113601
_publ_section_title
;
 Multistability in a BEDT-TTF Based Molecular Conductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3948
_journal_page_last               3953
_journal_paper_doi               10.1021/ja0280123
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C20 H16 Br1.3 Cl0.6 I1.1 S16'
_chemical_formula_weight         1034.03
_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
_cell_angle_alpha                87.967(8)
_cell_angle_beta                 84.28(1)
_cell_angle_gamma                81.38(1)
_cell_formula_units_Z            3
_cell_length_a                   17.251(3)
_cell_length_b                   9.020(2)
_cell_length_c                   16.353(3)
_cell_measurement_reflns_used    9628
_cell_measurement_temperature    383(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      1.0
_cell_volume                     2502.8(8)
_computing_data_collection       'KAPPA CCD'
_computing_data_reduction        'Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      386(2)
_diffrn_measurement_device       'Kappa CCD'
_diffrn_measurement_method       phi-scan
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7707
_diffrn_reflns_theta_max         19.88
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       plate
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0011(3)
_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_all   1.019
_refine_ls_goodness_of_fit_obs   1.166
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_obs          0.0583
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1779
_refine_ls_wR_factor_obs         0.1394
_reflns_number_observed          2531
_reflns_number_total             4389
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0280123si20030116_041620_2.cif
_cod_data_source_block           a3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H16 Br1.30 Cl0.60 I1.10 S16'
_cod_database_code               4113601