Bis(acetato-κ^2^<i>O</i>,<i>O</i>')diaquacopper(II)
Wang, Xiao-Yan; Deng, Xiao-Tao; Wang, Cheng-Gang; Acta Crystallographica Section E 62 (2006) m3578–m3579; doi:10.1107/S1600536806049415

data_2211473
_publ_section_title
;
 Bis(acetato-\k^2^<i>O</i>,<i>O</i>')diaquacopper(II)
;
_journal_coeditor_code           IS2100
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3578
_journal_page_last               m3579
_journal_paper_doi               10.1107/S1600536806049415
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C4 H10 Cu O6'
_chemical_formula_sum            'C4 H10 Cu O6'
_chemical_formula_weight         217.66
_chemical_name_systematic
;
Bis(acetato-\k^2^O,O')diaquacopper(II)
;
_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                 107.230(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4731(7)
_cell_length_b                   10.1990(13)
_cell_length_c                   7.5187(10)
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      3.47
_cell_volume                     400.86(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2290
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.708
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         907
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0509P)^2^+0.2477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                825
_reflns_number_total             907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2100.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211473
_cod_database_fobs_code          2211473