{2-Hydroxy-<i>N</i>'-[1-(2-oxidophenyl)ethylidene]benzohydrazidato}morpholinecopper(II)
Lin, Song-Zhu; Jia, Ruo-Kun; Yuan, Yan-Lin; Zhan, Peng; Acta Crystallographica Section E 65 (2009) m1422–; doi:10.1107/S1600536809042810

data_2223785
_publ_section_title
{2-Hydroxy-<i>N</i>'-[1-(2-oxidophenyl)ethylidene]benzohydrazidato}morpholinecopper(II)
_journal_coeditor_code           HB5147
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1422
_journal_paper_doi               10.1107/S1600536809042810
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C15 H12 N2 O3) (C4 H9 N O)]'
_chemical_formula_moiety         'C19 H21 Cu N3 O4'
_chemical_formula_sum            'C19 H21 Cu N3 O4'
_chemical_formula_weight         418.93
_chemical_name_systematic
;
{2-Hydroxy-<i>N'</i>-[1-(2-
oxidophenyl)ethylidene]benzohydrazidato}morpholinecopper(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                 112.257(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.220(4)
_cell_length_b                   17.616(9)
_cell_length_c                   12.023(6)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.32
_cell_volume                     1807.3(15)
_computing_cell_refinement
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16528
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0420P)^2^+0.6843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3273
_reflns_number_total             4032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5147.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        1807.4(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223785
_cod_database_fobs_code          2223785