{2-(4-Hydroxyphenyl)-2-[(3-methoxy-2-oxidobenzylidene)amino-κ^2^<i>O</i>^2^,<i>N</i>]propanoato-κ<i>O</i>}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate
Pu, Xuewei; Li, Lianzhi; Dong, Jianfang; Jing, Buqin; Acta Crystallographica Section E 67 (2011) m465–m466; doi:10.1107/S1600536811009627

data_2229816
_publ_section_title
;
 {2-(4-Hydroxyphenyl)-2-[(3-methoxy-2-oxidobenzylidene)amino-\k^2^<i>O</i>^2^,<i>N</i>]propanoato-\k<i>O</i>}(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 dihydrate
;
_journal_coeditor_code           RN2083
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m465
_journal_page_last               m466
_journal_paper_doi               10.1107/S1600536811009627
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C17 H15 N O5) (C12 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C29 H23 Cu N3 O5, 2(H2 O)'
_chemical_formula_sum            'C29 H27 Cu N3 O7'
_chemical_formula_weight         593.08
_chemical_name_systematic
;
{2-(4-Hydroxyphenyl)-2-[(3-methoxy-2-oxidobenzylidene)amino-
\k^2^<i>O</i>^2^,<i>N</i>]propanoato-\k<i>O</i>}(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')copper(II) dihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 96.935(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.755(3)
_cell_length_b                   20.653(5)
_cell_length_c                   13.202(3)
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.198
_cell_measurement_theta_min      2.404
_cell_volume                     3181.7(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8117
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.318
_refine_ls_abs_structure_details 'Flack (1983), 957 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1348P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                2811
_reflns_number_total             3778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2083.cif
_cod_data_source_block           I
_cod_original_cell_volume        3181.6(14)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2229816
_cod_database_fobs_code          2229816