Aqua{2-[(3,5-dichloro-2-oxidobenzylidene)amino]-3-(4-hydroxyphenyl)propionato-κ^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^}copper(II) sesquihydrate
Liu, Zheng; Wang, Yong Liao; Wang, Li; Acta Crystallographica Section E 64 (2008) m756–; doi:10.1107/S1600536808012038

data_2218366
_publ_section_title
;Aqua{2-[(3,5-dichloro-2-oxidobenzylidene)amino]-3-(4-hydroxyphenyl)propionato-\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^}copper(II)
 sesquihydrate
;
_journal_coeditor_code           CS2072
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m756
_journal_paper_doi               10.1107/S1600536808012038
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C16 H11 Cl2 N1 O4) (H2 O1)], 1.5H2 O1'
_chemical_formula_moiety         'C16 H13 Cl2 Cu1 N1 O5, 1.5(H2 O1)'
_chemical_formula_sum            'C32 H32 Cl4 Cu2 N2 O13'
_chemical_formula_weight         460.74
_chemical_name_systematic
;Aqua{2-[(3,5-dichloro-2-oxidobenzylidene)amino]-3-(4-hydroxyphenyl)propionato-
\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^}copper(II)
 sesquihydrate
;
_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                70.469(2)
_cell_angle_beta                 87.427(3)
_cell_angle_gamma                73.121(3)
_cell_formula_units_Z            4
_cell_length_a                   10.006(2)
_cell_length_b                   13.899(2)
_cell_length_c                   14.565(2)
_cell_measurement_reflns_used    2332
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.189
_cell_measurement_theta_min      2.271
_cell_volume                     1823.8(5)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9183
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0669P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                3605
_reflns_number_total             6315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2072.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C16 H13 Cl2 Cu1 N1 O5, 1.5(H2 O1)'
_cod_database_code               2218366
_cod_database_fobs_code          2218366