Chlorido[1-(pyridin-2-yl)ethanone oximato-κ^2^<i>N</i>,<i>N</i>'][1-(2-pyridyl)ethanone oxime-κ^2^<i>N</i>,<i>N</i>']copper(II) trihydrate
Qiu, Xiumin; Li, Leilei; Li, Dacheng; Acta Crystallographica Section E 67 (2011) m1810–m1811; doi:10.1107/S1600536811049129

data_2232616
_publ_section_title
;
 Chlorido[1-(pyridin-2-yl)ethanone
 oximato-\k^2^<i>N</i>,<i>N</i>'][1-(2-pyridyl)ethanone
 oxime-\k^2^<i>N</i>,<i>N</i>']copper(II) trihydrate
;
_journal_coeditor_code           BX2382
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1810
_journal_page_last               m1811
_journal_paper_doi               10.1107/S1600536811049129
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C7 H7 N2 O1) Cl (C7 H8 N2 O1)], 3H2 O'
_chemical_formula_moiety         'C14 H15 Cl Cu N4 O2, 3(H2 O)'
_chemical_formula_sum            'C14 H21 Cl Cu N4 O5'
_chemical_formula_weight         424.34
_chemical_name_systematic
;
Chlorido[1-(pyridin-2-yl)ethanone
oximato-\k^2^<i>N</i>,<i>N</i>'][1-(2-pyridyl)ethanone
oxime-\k^2^<i>N</i>,<i>N</i>']copper(II) trihydrate
;
_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                114.199(2)
_cell_angle_beta                 93.4620(10)
_cell_angle_gamma                103.9720(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3980(9)
_cell_length_b                   10.2559(11)
_cell_length_c                   12.1121(13)
_cell_measurement_reflns_used    2075
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.7955
_cell_measurement_theta_min      2.541
_cell_volume                     908.29(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4646
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.7328
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.7087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2493
_reflns_number_total             3156
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2382.cif
_cod_data_source_block           I
_cod_database_code               2232616
_cod_database_fobs_code          2232616