Aqua(4-methylquinoline-κ<i>N</i>)[<i>N</i>-(2-oxidobenzylidene)glycinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II) hemihydrate
Trávníček, Zdeněk; Marek, Jaromír; Vančo, Ján; Švajlenová, Oľga; Acta Crystallographica Section E 64 (2008) m282–m283; doi:10.1107/S1600536807067852

data_2217671
_publ_section_title
;Aqua(4-methylquinoline-\k<i>N</i>)[<i>N</i>-(2-oxidobenzylidene)glycinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
 hemihydrate
;
_journal_coeditor_code           TK2236
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m282
_journal_page_last               m283
_journal_paper_doi               10.1107/S1600536807067852
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C9 H7 N O3) (C10 H9 N) (H2 O)], 0.5H2 O'
_chemical_formula_moiety         'C19 H18 Cu N2 O4, 0.5(H2 O)'
_chemical_formula_sum            'C19 H19 Cu N2 O4.5'
_chemical_formula_weight         410.9
_chemical_name_systematic
;
Aqua(4-methylquinoline-\kN)[<i>N</i>-(2-oxidobenzylidene)glycinato-
\k^3^O,N,O']copper(II) hemihydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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
_cell_angle_beta                 97.730(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0966(7)
_cell_length_b                   12.3483(6)
_cell_length_c                   28.8133(17)
_cell_measurement_reflns_used    3906
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.6
_cell_volume                     3559.7(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       'rotation method \w'
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19645
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6242
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.047
_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^)+(0.04P)^2^+2.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.113
_reflns_number_gt                4225
_reflns_number_total             6242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2236.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C19 H19 Cu1 N2 O4.5'
_cod_database_code               2217671
_cod_database_fobs_code          2217671