[<i>N</i>-(3-Methoxy-2-oxidobenzylidene-κ<i>O</i>^2^)threoninato-κ^2^<i>O</i>^1^,<i>N</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) hemihydrate
Jing, Buqin; Li, Lianzhi; Dong, Jianfang; Li, Jinghong; Acta Crystallographica Section E 67 (2011) m536–; doi:10.1107/S1600536811012049

data_2230031
_publ_section_title
;
 [<i>N</i>-(3-Methoxy-2-oxidobenzylidene-\k<i>O</i>^2^)threoninato-\k^2^<i>O</i>^1^,<i>N</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 hemihydrate
;
_journal_coeditor_code           HY2419
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m536
_journal_paper_doi               10.1107/S1600536811012049
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C12 H13 N O5) (C12 H8 N2)], 0.5H2 O'
_chemical_formula_moiety         'C24 H21 Cu N3 O5, 0.5(H2 O)'
_chemical_formula_sum            'C24 H22 Cu N3 O5.5'
_chemical_formula_weight         503.99
_chemical_name_systematic
;
[<i>N</i>-(3-Methoxy-2-oxidobenzylidene-\k<i>O</i>^2^)threoninato-
\k^2^<i>O</i>^1^,<i>N</i>](1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')copper(II) hemihydrate
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.527(6)
_cell_length_b                   22.527(6)
_cell_length_c                   10.290(4)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.3625
_cell_measurement_theta_min      2.176
_cell_volume                     5222(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13788
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.399
_refine_ls_abs_structure_details 'Flack (1983), 2126 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.13(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     511
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1820P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2670
_reflns_number_gt                2419
_reflns_number_total             4560
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2419.cif
_cod_data_source_block           I
_cod_database_code               2230031
_cod_database_fobs_code          2230031