Hexaaquacopper(II) bis(tetrafluoridoborate)–pyrazine 1,4-dioxide (1/3)
Wikaira, Jan L.; Landee, Christopher P.; Turnbull, Mark M.; Acta Crystallographica Section E 69 (2013) m229–m230; doi:10.1107/S1600536813007629

data_2237703
_publ_section_title
;
 Hexaaquacopper(II) bis(tetrafluoridoborate)--pyrazine 1,4-dioxide (1/3)
;
_journal_coeditor_code           SJ5306
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m229
_journal_page_last               m230
_journal_paper_doi               10.1107/S1600536813007629
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (H2 O)6] (B F4)2, 3C4 H4 N2 O2'
_chemical_formula_moiety         'Cu H12 O6 2+, 2(B F4 -), 3(C4 H4 N2 O2)'
_chemical_formula_sum            'C12 H24 B2 Cu F8 N6 O12'
_chemical_formula_weight         681.53
_chemical_name_systematic
;
Hexaaquacopper(II) bis(tetrafluoridoborate)--pyrazine 1,4-dioxide (1/3)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.928(6)
_cell_angle_beta                 104.327(6)
_cell_angle_gamma                93.937(5)
_cell_formula_units_Z            1
_cell_length_a                   6.4001(4)
_cell_length_b                   10.2719(7)
_cell_length_c                   10.9162(8)
_cell_measurement_reflns_used    3193
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.5675
_cell_measurement_theta_min      4.5303
_cell_volume                     639.60(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>, 2004)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3851
_diffrn_reflns_theta_full        70.08
_diffrn_reflns_theta_max         70.08
_diffrn_reflns_theta_min         4.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.847
_refine_ls_extinction_coef       0.0258(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0476P)^2^+1.8330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                2356
_reflns_number_total             2399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5306.cif
_cod_data_source_block           I
_cod_original_cell_volume        639.59(7)
_cod_database_code               2237703
_cod_database_fobs_code          2237703