(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')[3-(2-oxidobenzylideneamino)propanoato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II) dihydrate
Xie, Ji-Min; Zhao, Gan-Qing; Shao, Min; Liu, Hua; Lu, Xiao-Jing; Acta Crystallographica Section E 63 (2007) m2351–m2352; doi:10.1107/S1600536807034691

data_2215045
_publ_section_title
;(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')[3-(2-oxidobenzylideneamino)propanoato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
 dihydrate
;
_journal_coeditor_code           CI2408
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2351
_journal_page_last               m2352
_journal_paper_doi               10.1107/S1600536807034691
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H9 N O3) (C10 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C20 H17 Cu N3 O3, 2(H2 O)'
_chemical_formula_sum            'C20 H21 Cu N3 O5'
_chemical_formula_weight         446.94
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^N,N')[3-(2-oxidobenzylideneamino)propanoato-
\k^3^O,N,O']copper(II) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1164(14)
_cell_length_b                   13.1426(12)
_cell_length_c                   19.6898(19)
_cell_measurement_reflns_used    4685
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.29
_cell_volume                     3910.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9940
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       0.00067(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3427
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+2.2382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                2954
_reflns_number_total             3427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2408.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215045
_cod_database_fobs_code          2215045