Chlorido{μ-2,6-bis[(2-aminoethyl)iminomethyl]-4-chlorophenolato}-μ-oxido-dicopper(II) trihydrate
Zhou, Jing-Jing; Xiao, Wei; Mao, Jia-Wei; Zhou, Hong; Acta Crystallographica Section E 68 (2012) m794–m795; doi:10.1107/S160053681202301X

data_2235303
_publ_section_title
;
 Chlorido{\m-2,6-bis[(2-aminoethyl)iminomethyl]-4-chlorophenolato}-\m-oxido-dicopper(II)
 trihydrate
;
_journal_coeditor_code           XU5529
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m794
_journal_page_last               m795
_journal_paper_doi               10.1107/S160053681202301X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C14 H20 Cl N4 O) Cl O], 3H2 O'
_chemical_formula_moiety         'C14 H20 Cl2 Cu2 N4 O2, 3(H2 O)'
_chemical_formula_sum            'C14 H26 Cl2 Cu2 N4 O5'
_chemical_formula_weight         528.37
_chemical_name_systematic
;
Chlorido{\m-2,6-bis[(2-aminoethyl)iminomethyl]-4-chlorophenolato}-\m-oxido-
dicopper(II) trihydrate
;
_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                 93.18(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.201(5)
_cell_length_b                   12.387(7)
_cell_length_c                   16.718(7)
_cell_measurement_reflns_used    4001
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.41
_cell_volume                     2316.0(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12029
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.6332
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.935
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+12.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                3286
_reflns_number_total             4087
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5529.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235303
_cod_database_fobs_code          2235303