(3,5-Dibromo-2-oxidobenzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
Zhang, Shu-Hua; Feng, Xiao-Zhen; Li, Guang-Zhao; Jing, Li-Xia; Liu, Zheng; Acta Crystallographica Section E 63 (2007) m1156–m1157; doi:10.1107/S1600536807012846

data_2212977
_publ_section_title
;(3,5-Dibromo-2-oxidobenzoato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 monohydrate
;
_journal_coeditor_code           NG2238
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1156
_journal_page_last               m1157
_journal_paper_doi               10.1107/S1600536807012846
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H2 Br2 O3) (C12 H8 N2)], H2 O'
_chemical_formula_moiety         'C19 H10 Br2 Cu N2 O3, H2 O'
_chemical_formula_sum            'C19 H12 Br2 Cu N2 O4'
_chemical_formula_weight         555.67
_chemical_name_systematic
;
(3,5-Dibromo-2-oxidobenzoato-\k^2^O,O')(1,10-phenanthroline-
\k^2^N,N')copper(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.795(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7831(11)
_cell_length_b                   20.382(3)
_cell_length_c                   18.710(2)
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.418
_cell_measurement_theta_min      2.193
_cell_volume                     1811.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9123
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.648
_exptl_absorpt_correction_T_max  0.4469
_exptl_absorpt_correction_T_min  0.1950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0294P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                1791
_reflns_number_total             3186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2238.cif
_cod_data_source_block           I
_cod_original_cell_volume        1811.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212977
_cod_database_fobs_code          2212977