Crystal structure of <i>catena</i>-poly[[[triaqua(4-cyanobenzoato-κ<i>O</i>)nickel(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 4-cyanobenzoate]
Morales-Tapia, Alfredo A.; Colorado-Peralta, Raúl; Duarte-Hernández, Angélica M.; Flores-Parra, Angelina; Rivera, José María; Acta Crystallographica Section E 71 (2015) m197–m198; doi:10.1107/S2056989015018344

data_2241256
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[triaqua(4-cyanobenzoato-\k<i>O</i>)nickel(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 4-cyanobenzoate]
;
_journal_coeditor_code           XU5875
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m197
_journal_page_last               m198
_journal_paper_doi               10.1107/S2056989015018344
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Ni (C8 H4 N O2) (C10 H8 N2) (H2 O)3] (C8 H4 N O2)'
_chemical_formula_moiety         'C18 H18 N3 Ni O5 +, C8 H4 N O2 -'
_chemical_formula_sum            'C26 H22 N4 Ni O7'
_chemical_formula_weight         561.19
_chemical_melting_point          350
_chemical_name_common            'Nickel(II) Polymer'
_chemical_name_systematic
'<i>catena</i>-Poly[[[triaqua(4-cyanobenzoato-\k<i>O</i>)nickel(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>'] 4-cyanobenzoate]'
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.176(5)
_cell_length_b                   21.373(9)
_cell_length_c                   17.032(9)
_cell_measurement_reflns_used    10938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     2450(2)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Bruker, 2004)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), enCIFer (Allen <i>et al.</i>,  2004) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19002
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                2419
_reflns_number_total             5632
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            xu5875sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241256
_cod_database_fobs_code          2241256