Bis(4'-phenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II) bis(tetrafluoroborate)
Toscano, Rubén A.; Martínez-Vargas, Sergio; Valdés-Martínez, Jesús; Acta Crystallographica Section E 62 (2006) m846–m848; doi:10.1107/S1600536806009664

data_2208678
_publ_section_title
;Bis(4'-phenyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II)
 bis(tetrafluoroborate)
;
_journal_coeditor_code           NG2014
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m846
_journal_page_last               m848
_journal_paper_doi               10.1107/S1600536806009664
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C21 H15 N3)2] (B F4)2'
_chemical_formula_moiety         'C42 H30 Cu N6 2+, 2B F4 -'
_chemical_formula_sum            'C42 H30 B2 Cu F8 N6'
_chemical_formula_weight         855.88
_chemical_name_systematic
;
Bis(4'-phenyl-2,2':6',2''-terpyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II) bis(tetrafluoroborate)
;
_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                 98.3540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4054(4)
_cell_length_b                   12.8726(6)
_cell_length_c                   31.5200(10)
_cell_measurement_reflns_used    7974
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.38
_cell_volume                     3775.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'X-SEED (Version 2.0; Barbour, 2001)'
_computing_publication_material
'SHELXTL and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30307
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4253
_reflns_number_total             6637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208678