Dichlorido(1-{(<i>E</i>)-[phenyl(pyridin-2-yl-κ<i>N</i>)methylidene]amino-κ<i>N</i>}pyrrolidin-2-one-κ<i>O</i>)copper(II) monohydrate
Kunnath, Roji J.; Prathapachandra Kurup, M.R.; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m1181–; doi:10.1107/S1600536812035398

data_2236790
_publ_section_title
;
 Dichlorido(1-{(<i>E</i>)-[phenyl(pyridin-2-yl-\k<i>N</i>)methylidene]amino-\k<i>N</i>}pyrrolidin-2-one-\k<i>O</i>)copper(II)
 monohydrate
;
_journal_coeditor_code           ZS2227
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1181
_journal_paper_doi               10.1107/S1600536812035398
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Cl2 (C16 H15 N3 O)], H2 O'
_chemical_formula_moiety         'C16 H15 Cl2 Cu N3 O, H2 O'
_chemical_formula_sum            'C16 H17 Cl2 Cu N3 O2'
_chemical_formula_weight         417.77
_chemical_name_systematic
;
Dichlorido(1-{(<i>E</i>)-[phenyl(pyridin-2-yl-
\k<i>N</i>)methylidene]amino-\k<i>N</i>}pyrrolidin-2-one-\k<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                90.4349(6)
_cell_angle_beta                 99.1627(6)
_cell_angle_gamma                105.4911(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1289(2)
_cell_length_b                   9.4017(2)
_cell_length_c                   10.6798(2)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1543
_cell_measurement_theta_min      2.2510
_cell_volume                     870.84(3)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14839
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.6495
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.3259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                3761
_reflns_number_total             3987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2227.cif
_cod_data_source_block           I
_cod_database_code               2236790
_cod_database_fobs_code          2236790