Diaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(perchlorato-κ<i>O</i>)copper(II)
Damous, Maamar; Hamlaoui, Meriem; Bouacida, Sofiane; Merazig, Hocine; Daran, Jean-Claude; Acta Crystallographica Section E 67 (2011) m611–m612; doi:10.1107/S1600536811013808

data_2229912
_publ_section_title
;
 Diaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(perchlorato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           BQ2292
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m611
_journal_page_last               m612
_journal_paper_doi               10.1107/S1600536811013808
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (Cl O4)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C10 H12 Cl2 Cu N2 O10'
_chemical_formula_structural     'C10 H12 Cl2 Cu N2 O10'
_chemical_formula_sum            'C10 H12 Cl2 Cu N2 O10'
_chemical_formula_weight         454.67
_chemical_name_systematic
;
Diaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(perchlorato-
\k<i>O</i>)copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.025(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1378(4)
_cell_length_b                   12.7853(7)
_cell_length_c                   16.8033(11)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      3.04
_cell_volume                     1532.49(16)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16487
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.26
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.631
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                4239
_reflns_number_total             5135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2292.cif
_cod_data_source_block           I
_cod_database_code               2229912
_cod_database_fobs_code          2229912