Two coordination modes of Cu^II^ in a binuclear complex with <i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamidate ligands
Campos-Gaxiola, José J.; Morales-Morales, David; Höpfl, Herbert; Parra-Hake, Miguel; Reyes-Martínez, Reyna; Acta Crystallographica Section E 68 (2012) m1280–m1281; doi:10.1107/S1600536812038330

data_2236692
_publ_section_title
;
 Two coordination modes of Cu^II^ in a binuclear complex with
 <i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamidate ligands
;
_journal_coeditor_code           WM2669
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1280
_journal_page_last               m1281
_journal_paper_doi               10.1107/S1600536812038330
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu2 (C12 H8 N3 O2)2 (C F3 S O3)2 (C2 H3 N)]'
_chemical_formula_moiety         'C28 H19 Cu2 F6 N7 O10 S2'
_chemical_formula_sum            'C28 H19 Cu2 F6 N7 O10 S2'
_chemical_formula_weight         918.70
_chemical_name_systematic
;
(Acetonitrile-1\k<i>N</i>)[\m-<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-\
carboxamidato-1:2\k^5^<i>N</i>,<i>N</i>',<i>N</i>'':<i>O</i>,<i>O</i>']\
[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamidato-
2\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(trifluoromethanesulfonato-\
1\k<i>O</i>)dicopper(II)
;
_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                82.5730(10)
_cell_angle_beta                 83.8020(10)
_cell_angle_gamma                82.2220(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9726(7)
_cell_length_b                   10.0569(8)
_cell_length_c                   18.3689(15)
_cell_measurement_reflns_used    6358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.22
_cell_volume                     1621.6(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15254
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.7684
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+2.0646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                5292
_reflns_number_total             5686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2669.cif
_cod_data_source_block           I
_cod_database_code               2236692
_cod_database_fobs_code          2236692