{3-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)methylamino]propanoato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate
Liu, Zheng; Zhang, Shu-Hua; Feng, Xiao-Zhen; Li, Guang-Zhao; Lin, Yuan-Bin; Acta Crystallographica Section E 63 (2007) m156–m158; doi:10.1107/S1600536806052500

data_2211881
_publ_section_title
;{3-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)methylamino]propanoato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 dihydrate
;
_journal_coeditor_code           LH2236
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m156
_journal_page_last               m158
_journal_paper_doi               10.1107/S1600536806052500
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H10 Br N O3) (C12 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C22 H18 Br Cu N3 O3, 2(H2 O)'
_chemical_formula_sum            'C22 H22 Br Cu N3 O5'
_chemical_formula_weight         551.88
_chemical_name_systematic
;
{3-[(E)-(5-Bromo-2-oxidophenyl)methyleneamino]propanoato-k^3^O,N,O'}(1,10-
phenanthroline-k^2^N,N')copper(II) dihydrate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 93.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.120(2)
_cell_length_b                   5.3808(11)
_cell_length_c                   18.393(4)
_cell_measurement_reflns_used    2006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.1
_cell_volume                     1098.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5630
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.8475
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.617
_refine_ls_abs_structure_details 'Flack (1983), 1462 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+4.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2695
_reflns_number_total             3605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2236.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2211881
_cod_database_fobs_code          2211881