Synthesis and crystal structure of a 6-chloronicotinate salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bipyridine
Politeo, Nives; Pisačić, Mateja; Đaković, Marijana; Sokol, Vesna; Kukovec, Boris-Marko; Acta Crystallographica Section E Crystallographic Communications 76 (2020) 599–; doi:10.1107/S2056989020004193

data_2022002
_publ_section_title
;
 Synthesis and crystal structure of a 6-chloronicotinate salt of a
 one-dimensional cationic nickel(II) coordination polymer with
 4,4&#x2032;-bipyridine
;
_journal_coeditor_code           HB7900
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              599
_journal_paper_doi               10.1107/S2056989020004193
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Ni (C10 H8 N2) (H2 O)4] (C6 H3 Cl N O2)2, 4H2 O'
_chemical_formula_moiety
'C10 H16 N2 Ni O4 2+, 2(C6 H3 Cl N O2 -), 4(H2 O)'
_chemical_formula_sum            'C22 H30 Cl2 N4 Ni O12'
_chemical_formula_weight         672.11
_chemical_name_systematic
'<i>catena</i>-Poly[[[tetraaquanickel(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']  bis(6-chloronicotinate) tetrahydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.184(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7997(3)
_cell_length_b                   11.2319(2)
_cell_length_c                   12.0225(3)
_cell_measurement_reflns_used    6296
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.2040
_cell_measurement_theta_min      4.3810
_cell_volume                     1452.38(6)
_computing_cell_refinement
;
CrysAlisPro  (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro  (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro  (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
MERCURY (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire 3 CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11778
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         4.201
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.3591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                2144
_reflns_number_total             2541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7900sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022002
_shelx_hkl_checksum              24137
_shelx_res_checksum              78072
_cod_database_fobs_code 2022002