Copper(I/II) complexes of a bis(tetrathiafulvalene)-2,2'-bipyridine: synthesis, characterization, magnetic and electrochemical properties.
Devic, Thomas; Rondeau, David; Sahin, Yücel; Levillain, Eric; Clérac, Rodolphe; Batail, Patrick; Avarvari, Narcis; Dalton transactions (Cambridge, England : 2003)  (2006) 1331–1337; doi:10.1039/b512598g

data_7006657
_publ_section_title
;
 Copper(I/II) complexes of a bis(tetrathiafulvalene)-2,2'-bipyridine:
 synthesis, characterization, magnetic and electrochemical properties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1331
_journal_page_last               1337
_journal_paper_doi               10.1039/b512598g
_journal_year                    2006
_chemical_formula_moiety         C45H57CuF6N9O13S14
_chemical_formula_sum            'C45 H57 Cu F6 N9 O13 S14'
_chemical_formula_weight         1558.38
_chemical_name_common
(2,2-bis(DMT-TTF-CONH-3-Py))Cu(DMF)3(CF3SO3),2DMF
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 122.316(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.764(2)
_cell_length_b                   28.797(3)
_cell_length_c                   14.6062(12)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      1.9
_cell_volume                     7025.4(13)
_computing_cell_refinement       '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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       'rotation, phi incr. 0.8'
_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  0.1183
_diffrn_reflns_av_sigmaI/netI    0.2631
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58750
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13333
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1996
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(3.50(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.1261P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                4306
_reflns_number_total             13333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512598g.txt
_cod_data_source_block           Cu(L)
_cod_original_cell_volume        7025.2(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7006657