(Benzoato-κ<i>O</i>)(benzoic acid-κ<i>O</i>)(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')hydroxidocopper(II) monohydrate
Yao, Li; Li, Wen-Juan; Acta Crystallographica Section E 65 (2009) m1532–; doi:10.1107/S1600536809043189

data_2224538
_publ_section_title
;(Benzoato-\k<i>O</i>)(benzoic
 acid-\k<i>O</i>)(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')hydroxidocopper(II)
 monohydrate
;
_journal_coeditor_code           ZQ2009
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1532
_journal_paper_doi               10.1107/S1600536809043189
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C7 H5 O2) (O H) (C12 H12 N2) (C7 H6 O2)], H2 O'
_chemical_formula_moiety         'C26 H24 Cu N2 O5, H2 O'
_chemical_formula_sum            'C26 H26 Cu N2 O6'
_chemical_formula_weight         526.03
_chemical_name_systematic
;
(Benzoato-\k<i>O</i>)(benzoic
acid-\k<i>O</i>)(4,4'-dimethyl-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')hydroxidocopper(II) monohydrate
;
_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                 98.049(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3325(15)
_cell_length_b                   17.155(2)
_cell_length_c                   13.4007(18)
_cell_measurement_reflns_used    3905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.8
_cell_volume                     2579.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13741
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0932P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.138
_refine_ls_wR_factor_ref         0.146
_reflns_number_gt                3075
_reflns_number_total             4538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2009.cif
_cod_data_source_block           I
_cod_original_cell_volume        2579.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224538
_cod_database_fobs_code          2224538