Reactivity of TCNE and TCNQ derivatives of quinonoid zwitterions with Cu(i).
Kauf, Thomas; Rosa, Vitor; Fliedel, Christophe; Pattacini, Roberto; Deibel, Naina; Avilés, Teresa; Sarkar, Biprajit; Braunstein, Pierre; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5441–5450; doi:10.1039/c4dt03956d

data_7033851
_publ_section_title
;
 Reactivity of TCNE and TCNQ derivatives of quinonoid zwitterions with
 Cu(i).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5441
_journal_page_last               5450
_journal_paper_doi               10.1039/c4dt03956d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C74 H82 Cu N12 O4, B F4, C H2 Cl2'
_chemical_formula_sum            'C75 H84 B Cl2 Cu F4 N12 O4'
_chemical_formula_weight         1438.79
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.405(2)
_cell_angle_beta                 109.546(2)
_cell_angle_gamma                108.388(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8235(5)
_cell_length_b                   17.2794(7)
_cell_length_c                   17.8129(6)
_cell_measurement_reflns_used    10680
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     4024.3(3)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27157
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.230
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 The residual electron density was assigned to two molecules of the
 dichloromethane solvent [131/2 = 66 e per asymmetric unit; two molecules
 of CH2Cl2 would give 84e].
;
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         18316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1502P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9832
_reflns_number_total             18316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03956d2.cif
_cod_data_source_block           pbvr100430
_cod_depositor_comments
'Adding full bibliography for 7033850--7033852.cif.'
_cod_database_code               7033851
_shelxl_version_number           2013-4
_shelx_res_checksum              29141