Binuclear Cu(ii) coordination complex involving Cis-tetrathiafulvalene-bis-amido-2-pyridine-N-oxide as bi-anionic ligand: a robust molecular precursor toward magnetic conducting materials.
Pointillart, Fabrice; Cauchy, Thomas; Le Gal, Yann; Golhen, Stéphane; Cador, Olivier; Ouahab, Lahcène; Chemical communications (Cambridge, England) 46 (2010) 4947–4949; doi:10.1039/c0cc00672f

data_7112876
_publ_section_title
;
 Binuclear Cu(ii) coordination complex involving
 Cis-tetrathiafulvalene-bis-amido-2-pyridine-N-oxide as bi-anionic ligand:
 a robust molecular precursor toward magnetic conducting materials.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4947
_journal_page_last               4949
_journal_paper_doi               10.1039/c0cc00672f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C36 H20 Cu2 N8 O8 S8'
_chemical_formula_weight         1076.16
_chemical_name_systematic
;
?
;
_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                 104.300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.231(3)
_cell_length_b                   12.153(3)
_cell_length_c                   27.846(7)
_cell_measurement_reflns_used    61438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     4666.7(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.1499
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54489
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
SQUEEZE procedure was used and revealed a total potential solvent area vol
of 850.2 Ang^3^ corresponding to 18.2% of the unit cell vol. These solvent
correspond to disordered CH2Cl2 solvent molecules used during crystallization
process.
;
_refine_diff_density_max         0.444
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                5601
_reflns_number_total             10627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00672f.txt
_cod_data_source_block           calcul
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7112876