Di-μ-hydroxido-bis[hemiaqua(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)copper(II)] bis(tetrafluoridoborate)
Haníková, Jaroslava; Kuchár, Juraj; Trávníček, Zdeněk; Černák, Juraj; Acta Crystallographica Section E 68 (2012) m784–; doi:10.1107/S1600536812021836

data_2235225
_publ_section_title
;
 Di-\m-hydroxido-bis[hemiaqua(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)copper(II)]
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           RZ2749
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m784
_journal_paper_doi               10.1107/S1600536812021836
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (O H)2 (C6 H16 N2)2 (H2 O)] (B F4)2'
_chemical_formula_moiety         'C12 H36 Cu2 N4 O3 2+, 2(B F4 -)'
_chemical_formula_sum            'C12 H36 B2 Cu2 F8 N4 O3'
_chemical_formula_weight         585.32
_chemical_name_systematic
;
Di-\m-hydroxido-bis[hemiaqua(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-
tetramethylethane-1,2-diamine)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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.174(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5878(3)
_cell_length_b                   14.7081(3)
_cell_length_c                   11.4164(3)
_cell_measurement_reflns_used    3802
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.85
_cell_measurement_theta_min      2.77
_cell_volume                     1203.41(7)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       '\w 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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[Clark & Reid (1995) in <i>CrysAlis PRO</i> (Oxford Diffraction,
2009)]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+2.3095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                1916
_reflns_number_total             2118
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2749.cif
_cod_data_source_block           I
_cod_original_cell_volume        1203.41(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235225
_cod_database_fobs_code          2235225