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_7006656
_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         C34H36N6O4S12
_chemical_formula_sum            'C34 H36 N6 O4 S12'
_chemical_formula_weight         977.41
_chemical_name_common            '2,2-bis(DMT-TTF-CONH-5-Py), 2DMF'
_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                89.901(7)
_cell_angle_beta                 71.596(9)
_cell_angle_gamma                81.283(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6139(13)
_cell_length_b                   10.3442(12)
_cell_length_c                   12.8159(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.57
_cell_measurement_theta_min      4.99
_cell_volume                     1069.7(2)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 [Harms, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       w--2q
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3510
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0501
_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 w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+1.8221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                1946
_reflns_number_total             3271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512598g.txt
_cod_data_source_block           L*2DMF-triclinic
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006656