Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>-bis({2-[(piperidin-2-ylmethyl)iminomethyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II)) monohydrate
Wang, Xiao-qin; Acta Crystallographica Section E 68 (2012) m833–; doi:10.1107/S1600536812023070

data_2235009
_publ_section_title
;
 Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>-bis({2-[(piperidin-2-ylmethyl)iminomethyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II))
 monohydrate
;
_journal_coeditor_code           GW2117
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m833
_journal_paper_doi               10.1107/S1600536812023070
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C13 H17 N2 O)2 (C2 H3 O2)2], H2 O'
_chemical_formula_moiety         'C30 H42 Cu2 N4 O7, H2 O'
_chemical_formula_sum            'C30 H44 Cu2 N4 O8'
_chemical_formula_weight         715.79
_chemical_name_systematic
;
Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>-bis({2-[(piperidin-2-
ylmethyl)iminomethyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II))
monohydrate
;
_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                101.98(3)
_cell_angle_beta                 101.04(3)
_cell_angle_gamma                110.13(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7725(18)
_cell_length_b                   8.8259(18)
_cell_length_c                   11.894(2)
_cell_measurement_reflns_used    7559
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.35
_cell_volume                     810.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w scans'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7559
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.8755
_exptl_absorpt_correction_T_min  0.7718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.841
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                2473
_reflns_number_total             3542
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gw2117.cif
_cod_data_source_block           I
_cod_original_cell_volume        810.4(3)
_cod_database_code               2235009
_cod_database_fobs_code          2235009