Aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(<small>L</small>-malato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II)
He, Long; Acta Crystallographica Section E 61 (2005) m1752–m1754; doi:10.1107/S1600536805025274

data_2206675
_publ_section_title
Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(<small>L</small>-malato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II)
_journal_coeditor_code           CV6564
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1752
_journal_page_last               m1754
_journal_paper_doi               10.1107/S1600536805025274
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C4 H4 O5) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C14 H14 Cu N2 O6'
_chemical_formula_sum            'C14 H14 Cu N2 O6'
_chemical_formula_weight         369.81
_chemical_name_systematic
;
Aqua(2,2'-bipyridine-\k^2^N,N')(L-malato-\k^3^O,O',O'')copper(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.570(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4874(6)
_cell_length_b                   6.5998(3)
_cell_length_c                   10.7986(4)
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.66
_cell_volume                     716.38(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6910
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.332
_refine_ls_abs_structure_details 'Flack (1983), 1318 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.028(11)
_refine_ls_extinction_coef       0.0326(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0277
_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^)+(0.032P)^2^+0.1622P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2966
_reflns_number_total             3102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6564.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206675
_cod_database_fobs_code          2206675