Chlorido(pyridine-2-carbaldehyde oximato-κ^2^<i>N</i>,<i>N</i>')(pyridine-2-carbaldehyde oxime-κ^2^<i>N</i>,<i>N</i>')copper(II)
Wu, Genhua; Wu, Dayu; Acta Crystallographica Section E 64 (2008) m828–; doi:10.1107/S1600536808014748

data_2218450
_publ_section_title
;
 Chlorido(pyridine-2-carbaldehyde
 oximato-\k^2^<i>N</i>,<i>N</i>')(pyridine-2-carbaldehyde
 oxime-\k^2^<i>N</i>,<i>N</i>')copper(II)
;
_journal_coeditor_code           IM2064
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m828
_journal_paper_doi               10.1107/S1600536808014748
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C6 H5 N2 O) Cl (C6 H6 N2 O)]'
_chemical_formula_moiety         'C12 H11 Cl Cu N4 O2'
_chemical_formula_sum            'C12 H11 Cl Cu N4 O2'
_chemical_formula_weight         342.24
_chemical_name_common            Bis(PCO)copperchloride
_chemical_name_systematic
;
Chlorido(pyridine-2-carbaldehyde oximato-\k^2^N,N')(pyridine-2-
carbaldehyde oxime-\k^2^N,N')copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.686(2)
_cell_length_b                   12.064(2)
_cell_length_c                   13.8050(10)
_cell_measurement_reflns_used    2343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.588
_cell_measurement_theta_min      2.374
_cell_volume                     2627.2(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6487
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.5942
_exptl_absorpt_correction_T_min  0.4880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0294
_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^)+(0.065P)^2^+1.2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                1788
_reflns_number_total             2318
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2064.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2627.3(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218450
_cod_database_fobs_code          2218450