(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>'){<i>N</i>-[(2-oxidonaphthalen-1-yl-κ<i>O</i>)methylidene]-<small>L</small>-valinato-κ<i>O</i>}copper(II) trihydrate
Zuo, Jian; Bi, Caifeng; Fan, Yuhua; Zhang, Nan; Zhang, Pengfei; Acta Crystallographica Section E 68 (2012) m792–; doi:10.1107/S1600536812022702

data_2234955
_publ_section_title
;
 (2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>'){<i>N</i>-[(2-oxidonaphthalen-1-yl-\k<i>O</i>)methylidene]-<small>L</small>-valinato-\k<i>O</i>}copper(II)
 trihydrate
;
_journal_coeditor_code           BX2410
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m792
_journal_paper_doi               10.1107/S1600536812022702
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C16 H15 N O3) (C10 H8 N2)], 3H2 O'
_chemical_formula_moiety         'C26 H23 Cu N3 O3, 3(H2 O)'
_chemical_formula_sum            'C26 H29 Cu N3 O6'
_chemical_formula_weight         543.06
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>'){<i>N</i>-[(2-oxidonaphthalen-1-yl-
\k<i>O</i>)methylidene]-<i>L</i>-valinato-\k<i>O</i>}copper(II) trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.9710(10)
_cell_angle_beta                 74.7180(10)
_cell_angle_gamma                85.745(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2950(10)
_cell_length_b                   9.7861(11)
_cell_length_c                   14.3819(15)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.928
_cell_measurement_theta_min      2.774
_cell_volume                     1242.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6423
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.6971
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0382P)^2^+0.5836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3246
_reflns_number_total             4306
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2410.cif
_cod_data_source_block           I
_cod_database_code               2234955
_cod_database_fobs_code          2234955