Aquabis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(tetrafluoridoborate)
Yu, Ming-Ming; Zhang, Yu-Na; Wei, Liu-He; Acta Crystallographica Section E 63 (2007) m2380–m2380; doi:10.1107/S1600536807033557

data_2215243
_publ_section_title
;
 Aquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           PV2015
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2380
_journal_page_last               m2380
_journal_paper_doi               10.1107/S1600536807033557
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H8 N2)2 (H2 O)] (B F4)2'
_chemical_formula_moiety         'C20 H18 Cu N4 O 2+ , 2B F4 -'
_chemical_formula_sum            'C20 H18 B2 Cu F8 N4 O'
_chemical_formula_weight         567.54
_chemical_name_systematic
;
Aquabis(2,2'-bipyridine-\k^2^N,N')copper(II) bis(tetrafluoridoborate)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.507(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0961(16)
_cell_length_b                   13.571(2)
_cell_length_c                   19.338(3)
_cell_measurement_reflns_used    2544
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.30
_cell_volume                     2321.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11615
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.852472
_exptl_absorpt_correction_T_min  0.780146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.0078(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0615P)^2^+1.4025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                2549
_reflns_number_total             4090
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215243
_cod_database_fobs_code          2215243