Bis(acetato-κ<i>O</i>)[1,2-bis(2-pyridylmethoxy)benzene-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>N</i>']copper(II) tetrahydrate
Zhang, Shuang; Wang, Yu-Jie; Ma, Dong-Sheng; Liu, Ying; Gao, Jin-Sheng; Acta Crystallographica Section E 66 (2010) m787–; doi:10.1107/S1600536810021495

data_2226608
_publ_section_title
;
 Bis(acetato-\k<i>O</i>)[1,2-bis(2-pyridylmethoxy)benzene-\k^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>N</i>']copper(II)
 tetrahydrate
;
_journal_coeditor_code           NG2782
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m787
_journal_paper_doi               10.1107/S1600536810021495
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C18 H16 N2 O2)], 4H2 O'
_chemical_formula_moiety         'C22 H21 Cu N2 O6, 4(H2 O)'
_chemical_formula_sum            'C22 H29 Cu N2 O10'
_chemical_formula_weight         545.02
_chemical_name_systematic
;
Bis(acetato-\k<i>O</i>)[1,2-bis(2-pyridylmethoxy)benzene-
\k^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>N</i>']copper(II) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.97(3)
_cell_angle_beta                 92.69(3)
_cell_angle_gamma                93.70(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0192(16)
_cell_length_b                   11.291(2)
_cell_length_c                   14.117(3)
_cell_measurement_reflns_used    10671
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     1240.5(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12216
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.444
_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     318
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0738P)^2^+2.5027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                4677
_reflns_number_total             5621
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2782.cif
_cod_data_source_block           I
_cod_original_cell_volume        1240.5(4)
_cod_database_code               2226608
_cod_database_fobs_code          2226608