A new one-dimensional nickel metal‒organic framework: <i>catena</i>-poly[[[diaquabis(4-{[(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methyl}benzoato-κ<i>O</i>)nickel(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] monohydrate]
Geng, Aijing; Zhang, Qingfu; Wang, Jiajia; Zhang, Haina; Sun, Dezhi; Acta Crystallographica Section C 70 (2014) 267–271; doi:10.1107/S2053229614002277

data_2019488
_publ_section_title
;
 A new one-dimensional nickel metal--organic framework:
 <i>catena</i>-poly[[[diaquabis(4-{[(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methyl}benzoato-\k<i>O</i>)nickel(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 monohydrate]
;
_journal_coeditor_code           SK3527
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              267
_journal_page_last               271
_journal_paper_doi               10.1107/S2053229614002277
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Ni (C15 H11 N4 O2 S)2 (C10 H8 N2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C40 H34 N10 Ni O6 S2, H2 O'
_chemical_formula_sum            'C40 H36 N10 Ni O7 S2'
_chemical_formula_weight         891.62
_chemical_name_systematic
'<i>catena</i>-Poly[[[diaquabis(4-{[(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]methyl}benzoato-\k<i>O</i>)nickel(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>'] monohydrate]'
_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                103.0650(10)
_cell_angle_beta                 112.942(2)
_cell_angle_gamma                96.4710(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6931(11)
_cell_length_b                   13.0160(12)
_cell_length_c                   14.3559(14)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.40
_cell_volume                     2073.6(3)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10523
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                4118
_reflns_number_total             7207
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sk3527sup1.cf
_cod_data_source_block           I
_cod_database_code               2019488
_cod_database_fobs_code          2019488