Bis(acetato-κ<i>O</i>)bis[2-(pyridin-2-yl)ethanol-κ^2^<i>N</i>,<i>O</i>]copper(II)
Lapanje, Katja; Leban, Ivan; Lah, Nina; Acta Crystallographica Section E 68 (2012) m599–; doi:10.1107/S1600536812015747

data_2234510
_publ_section_title
;
 Bis(acetato-\k<i>O</i>)bis[2-(pyridin-2-yl)ethanol-\k^2^<i>N</i>,<i>O</i>]copper(II)
;
_journal_coeditor_code           BQ2349
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m599
_journal_paper_doi               10.1107/S1600536812015747
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C7 H9 N O)2]'
_chemical_formula_moiety         'C18 H24 Cu N2 O6'
_chemical_formula_sum            'C18 H24 Cu N2 O6'
_chemical_formula_weight         427.93
_chemical_name_systematic
;
Bis(acetato-\k<i>O</i>)bis[2-(pyridin-2-yl)ethanol-
\k^2^<i>N</i>,<i>O</i>]copper(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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.447(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3521(3)
_cell_length_b                   7.7547(2)
_cell_length_c                   15.1953(5)
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.96
_cell_volume                     953.05(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent SuperNova Dual/Cu at zero/Atlas'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5287
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         6030
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.79244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.6754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                1867
_reflns_number_total             2178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2349.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234510
_cod_database_fobs_code          2234510