Dichlorido{<i>N</i>'-[(pyridin-2-yl)methylidene-κ<i>N</i>]acetohydrazide-κ^2^<i>N</i>',<i>O</i>}copper(II)
Datta, Amitabha; Sheu, Shiann-Cherng; Liu, Pei-Hsin; Huang, Jui-Hsien; Acta Crystallographica Section E 67 (2011) m1852–; doi:10.1107/S1600536811049671

data_2232990
_publ_section_title
;
 Dichlorido{<i>N</i>'-[(pyridin-2-yl)methylidene-\k<i>N</i>]acetohydrazide-\k^2^<i>N</i>',<i>O</i>}copper(II)
;
_journal_coeditor_code           WM2553
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1852
_journal_paper_doi               10.1107/S1600536811049671
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl2 (C8 H9 N3 O)]'
_chemical_formula_moiety         'C8 H9 Cl2 Cu N3 O'
_chemical_formula_sum            'C8 H9 Cl2 Cu N3 O'
_chemical_formula_weight         297.62
_chemical_name_systematic
;
Dichlorido{<i>N</i>'-[(pyridin-2-yl)methylidene-\k<i>N</i>]acetohydrazide-
\k^2^<i>N</i>',<i>O</i>}copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.664(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8326(12)
_cell_length_b                   15.137(3)
_cell_length_c                   10.689(3)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      3.28
_cell_volume                     1100.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9791
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0373P)^2^+0.2632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2378
_reflns_number_total             2836
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2553.cif
_cod_data_source_block           I
_cod_original_cell_volume        1100.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232990
_cod_database_fobs_code          2232990