[<i>N</i>-(3-Methoxy-2-oxidobenzylidene-κ<i>O</i>^2^)leucinato-κ^2^<i>N</i>,<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
Huang, Lei; Dong, Jianfang; Jing, Buqin; Li, Lianzhi; Wang, Daqi; Acta Crystallographica Section E 66 (2010) m1553–; doi:10.1107/S160053681004554X

data_2228606
_publ_section_title
;
 [<i>N</i>-(3-Methoxy-2-oxidobenzylidene-\k<i>O</i>^2^)leucinato-\k^2^<i>N</i>,<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 monohydrate
;
_journal_coeditor_code           XU5077
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1553
_journal_paper_doi               10.1107/S160053681004554X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C14 H17 N O4) (C12 H8 N2)], H2 O'
_chemical_formula_moiety         'C26 H25 Cu N3 O4, H2 O'
_chemical_formula_sum            'C26 H27 Cu N3 O5'
_chemical_formula_weight         525.05
_chemical_name_systematic
;
[<i>N</i>-(3-Methoxy-2-oxidobenzylidene-\k<i>O</i>^2^)leucinato-
\k^2^<i>N</i>,<i>O</i>](1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.5520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1981(12)
_cell_length_b                   10.4190(11)
_cell_length_c                   21.298(2)
_cell_measurement_reflns_used    4089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7585
_cell_measurement_theta_min      2.1975
_cell_volume                     2457.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12981
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7015
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.298
_refine_ls_abs_structure_details 'Flack (1983), 2779 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7382
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0508P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                5544
_reflns_number_total             7382
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5077.cif
_cod_data_source_block           I
_cod_original_cell_volume        2457.3(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228606
_cod_database_fobs_code          2228606