(3-Carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)(4'-phenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II) tetrafluoridoborate
Martínez-Vargas, Sergio; Toscano, Rubén A.; Valdés-Martínez, Jesús; Acta Crystallographica Section E 63 (2007) m1975–m1976; doi:10.1107/S1600536807030073

data_2214169
_publ_section_title
;(3-Carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)(4'-phenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)
 tetrafluoridoborate
;
_journal_coeditor_code           DN2202
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1975
_journal_page_last               m1976
_journal_paper_doi               10.1107/S1600536807030073
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H4 N O4) (C21 H15 N3)] B F4'
_chemical_formula_moiety         'C28 H19 Cu N4 O4 +, B F4 -'
_chemical_formula_sum            'C28 H19 B Cu F4 N4 O4'
_chemical_formula_weight         625.82
_chemical_name_systematic
;
(3-Carboxypyridine-2-carboxylato-\k^2^N,O)(4'-phenyl-2,2':6',2''-terpyridine-
\k^3^N,N',N'')copper(II) tetrafluoridoborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.1830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7975(5)
_cell_length_b                   25.1020(10)
_cell_length_c                   11.0414(6)
_cell_measurement_reflns_used    5948
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      2.33
_cell_volume                     2579.9(2)
_computing_cell_refinement       'SAINT  (Bruker, 1999)'
_computing_data_collection       'SMART  (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'publCIF (Westrip, 2007) and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21071
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.7965
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268.3
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0430
_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^)+(0.036P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                3122
_reflns_number_total             4561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2202.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214169
_cod_database_fobs_code          2214169