Interdependence of redox state, hydrogen bonding, anion recognition and charge partition in crystals of (EDT-TTF-CONHMe)6 [Re6Se8(CN)6] (CH3CN)2(CH2Cl2)2Electronic supplementary information (ESI) available: plot of magnetic susceptibility against temperature. See http://www.rsc.org/suppdata/cc/b3/b303416j/
Baudron, St�phane A.; Batail, Patrick; Rovira, Carme; Canadell, Enric; Cl�rac, Rodolphe; Chemical Communications  (2003) 1820–; doi:10.1039/b303416j

data_7111288
_publ_section_title
;
 Interdependence of redox state, hydrogen bonding, anion recognition and
 charge partition in crystals of (EDT-TTF-CONHMe)6 [Re6Se8(CN)6]
 (CH3CN)2(CH2Cl2)2Electronic supplementary information (ESI) available:
 plot of magnetic susceptibility against temperature. See
 http://www.rsc.org/suppdata/cc/b3/b303416j/
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1820
_journal_paper_doi               10.1039/b303416j
_journal_year                    2003
_chemical_formula_sum            'C72 H64 Cl4 N14 O6 Re6 S36 Se8'
_chemical_formula_weight         4266.21
_chemical_name_common            (EDT-TTF-CONHMe)6(Re6Se8(CN)6)(CH3CN)2(CH2Cl2)2
_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                94.672(10)
_cell_angle_beta                 98.494(10)
_cell_angle_gamma                95.591(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1696(10)
_cell_length_b                   12.7271(11)
_cell_length_c                   18.8982(16)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      3.8
_cell_volume                     2867.5(4)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Oscillation, Phi incr. = 1.1'
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34554
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    9.649
_exptl_absorpt_correction_T_max  0.6916
_exptl_absorpt_correction_T_min  0.0936
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, STOE-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.4620
_exptl_crystal_size_mid          0.2772
_exptl_crystal_size_min          0.0384
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         12681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                8089
_reflns_number_total             12681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303416jsup1.cif
_cod_data_source_block           sb37eabm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111288