Poly[diaqua[μ-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^](μ-fumarato-κ^2^<i>O</i>^1^:<i>O</i>^4^)nickel(II)]
Bian, Chang-Xin; Yao, Xiao-Qiang; Song, Yu-Min; Acta Crystallographica Section E 68 (2012) m1286–m1287; doi:10.1107/S1600536812038895

data_2236629
_publ_section_title
;
 Poly[diaqua[\m-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m-fumarato-\k^2^<i>O</i>^1^:<i>O</i>^4^)nickel(II)]
;
_journal_coeditor_code           SU2481
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1286
_journal_page_last               m1287
_journal_paper_doi               10.1107/S1600536812038895
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C4 H2 O4) (C12 H10 N4) (H2 O)2]'
_chemical_formula_moiety         'C16 H16 N4 Ni O6'
_chemical_formula_sum            'C16 H16 N4 Ni O6'
_chemical_formula_weight         419.04
_chemical_name_systematic
;
Poly[diaqua[\m-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene-
\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m-fumarato-
\k^2^<i>O</i>^1^:<i>O</i>^4^)nickel(II)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2806(4)
_cell_length_b                   16.3703(7)
_cell_length_c                   9.0253(3)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.49
_cell_volume                     1666.67(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruke APEXII CCD area-dector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8512
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.7940
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0470P)^2^+1.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                1827
_reflns_number_total             2108
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2481.cif
_cod_data_source_block           I
_cod_database_code               2236629
_cod_database_fobs_code          2236629