Crystal structure of poly[diaqua(μ~2~-benzene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^)(μ~2~-benzene-1,4-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)bis(μ~2~-3,3',5,5'-tetramethyl-4,4'-bipyrazole-κ^2^<i>N</i>:<i>N</i>')dinickel(II)]
Wu, Chao; Cao, Peng; Acta Crystallographica Section E 71 (2015) m127–m128; doi:10.1107/S2056989015008415

data_2240631
_publ_section_title
;
 Crystal structure of
 poly[diaqua(\m~2~-benzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)(\m~2~-benzene-1,4-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)bis(\m~2~-3,3',5,5'-tetramethyl-4,4'-bipyrazole-\k^2^<i>N</i>:<i>N</i>')dinickel(II)]
;
_journal_coeditor_code           WM5150
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m127
_journal_page_last               m128
_journal_paper_doi               10.1107/S2056989015008415
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (C8 H4 O4) (C10 H14 N4) (H2 O)]'
_chemical_formula_moiety         'Ni (H2 O) (C10 H14 N4) (C8 H4 O4)'
_chemical_formula_sum            'C18 H20 N4 Ni O5'
_chemical_formula_weight         431.09
_chemical_name_systematic
Poly[diaqua(\m~2~-benzene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^)(\m~2~-benzene-1,4-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)bis(\m~2~-3,3',5,5'-tetramethyl-4,4'-bipyrazole-\k^2^<i>N</i>:<i>N</i>')dinickel(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.0810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1603(7)
_cell_length_b                   17.3367(11)
_cell_length_c                   11.2345(7)
_cell_measurement_reflns_used    3721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.688
_cell_measurement_theta_min      2.335
_cell_volume                     1952.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w scans'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11758
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.4664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                3627
_reflns_number_total             4236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5150sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240631
_cod_database_fobs_code          2240631