Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
Kaewthong, Aphiwat; Sukwattanasinitt, Mongkol; Muangsin, Nongnuj; Acta Crystallographica Section E 68 (2012) m775–; doi:10.1107/S1600536812020193

data_2235113
_publ_section_title
;
 Bis(acetato-\k^2^<i>O</i>,<i>O</i>')(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 monohydrate
;
_journal_coeditor_code           JJ2130
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m775
_journal_paper_doi               10.1107/S1600536812020193
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C12 H12 N2)2], H2 O'
_chemical_formula_moiety         'C16 H18 Cu N2 O4, H2 O'
_chemical_formula_sum            'C16 H20 Cu N2 O5'
_chemical_formula_weight         383.88
_chemical_name_systematic
;
Bis(acetato-\k^2^<i>O</i>,<i>O</i>')(4,4'-dimethyl-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0667(8)
_cell_length_b                   9.0192(3)
_cell_length_c                   17.4088(6)
_cell_measurement_reflns_used    4435
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.34
_cell_volume                     3464.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18193
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.867
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                2835
_reflns_number_total             4559
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2130.cif
_cod_data_source_block           I
_cod_database_code               2235113
_cod_database_fobs_code          2235113