Poly[aqua[μ~2~-1,2-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^](μ~2~-5-bromobenzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^)nickel(II)]
Zhu, Kun; Chen, Hong; Liu, Guang-Xiang; Acta Crystallographica Section E 65 (2009) m623–; doi:10.1107/S1600536809016286

data_2221887
_publ_section_title
Poly[aqua[\m~2~-1,2-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m~2~-5-bromobenzene-1,3-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^)nickel(II)]
_journal_coeditor_code           AT2774
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m623
_journal_paper_doi               10.1107/S1600536809016286
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C8 H3 Br O4) (C14 H14 N4) (H2 O)]'
_chemical_formula_moiety         'C22 H19 Br N4 Ni O5'
_chemical_formula_sum            'C22 H19 Br N4 Ni O5'
_chemical_formula_weight         558.03
_chemical_name_systematic
;
Poly[aqua[\m~2~-1,2-bis(imidazol-1-ylmethyl)benzene-
\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m~2~-5-bromobenzene-1,3-dicarboxylato-
\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^)nickel(II)]
;
_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                80.046(2)
_cell_angle_beta                 83.233(2)
_cell_angle_gamma                70.004(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1374(12)
_cell_length_b                   10.1394(14)
_cell_length_c                   12.9642(18)
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      2.38
_cell_volume                     1109.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8172
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  0.6405
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.635
_refine_diff_density_min         -1.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0402
_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^)+(0.029P)^2^+0.735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                3029
_reflns_number_total             4055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2774.cif
_cod_data_source_block           I
_cod_database_code               2221887
_cod_database_fobs_code          2221887