Aqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>'){2-[(3,5-dichloro-2-oxidobenzylidene)amino]-3-methylpentanoato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>'}copper(II) 2.5-hydrate
Feng, Xiao-Zhen; Zhang, Shu-Hua; Liu, Zheng; Li, Guang-Zhao; Jin, Li-Xia; Acta Crystallographica Section E 63 (2007) m529–m531; doi:10.1107/S1600536807001882

data_2212034
_publ_section_title
;Aqua(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>'){2-[(3,5-dichloro-2-oxidobenzylidene)amino]-3-methylpentanoato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>'}copper(II)
 2.5-hydrate
;
_journal_coeditor_code           BI2135
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m529
_journal_page_last               m531
_journal_paper_doi               10.1107/S1600536807001882
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C13 H13 Cl2 N O3) (C10 H8 N2)], 2.5H2 O'
_chemical_formula_moiety         'C23 H21 Cl2 Cu1 N3 O3, 2.5H2 O'
_chemical_formula_sum            'C23 H26 Cl2 Cu N3 O5.5'
_chemical_formula_weight         1133.82
_chemical_name_systematic
;
Aqua(2,2'-bipyridyl-\k^2^N,N'){2-[(3,5-dichloro-2-oxidobenzylidene)amino]-
3-methylpentanoato-\k^3^N,O,O'}copper(II) 2.5-hydrate
;
_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                 91.522(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.463(3)
_cell_length_b                   6.391(2)
_cell_length_c                   20.302(2)
_cell_measurement_reflns_used    3192
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.534
_cell_measurement_theta_min      2.239
_cell_volume                     2524.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.1254
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13053
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.9259
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.372
_refine_ls_abs_structure_details 'Flack (1983), 2500 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0458P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                4605
_reflns_number_total             7364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2135.cif
_cod_data_source_block           I
_cod_original_cell_volume        2524.6(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C23 H26 Cl2 Cu1 N3 O5.5'
_cod_database_code               2212034
_cod_database_fobs_code          2212034