The first coordination compound of 6-fluoronicotinate: the crystal structure of a one-dimensional nickel(II) coordination polymer containing the mixed ligands 6-fluoronicotinate and 4,4'-bipyridine
Politeo, Nives; Pisačić, Mateja; Daković, Marijana; Sokol, Vesna; Kukovec, Boris-Marko; Acta Crystallographica Section E 76 (2020) 500–505; doi:10.1107/S2056989020003023

data_2243316
_publ_section_title
;
 The first coordination compound of 6-fluoronicotinate: the crystal
 structure of a one-dimensional nickel(II) coordination polymer containing
 the mixed ligands 6-fluoronicotinate and 4,4'-bipyridine
;
_journal_coeditor_code           XI2024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              500
_journal_page_last               505
_journal_paper_doi               10.1107/S2056989020003023
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Ni (C6 H3 F N O2)2 (C10 H8 N2) (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C22 H18 F2 N4 Ni O6, 3(H2 O)'
_chemical_formula_sum            'C22 H24 F2 N4 Ni O9'
_chemical_formula_weight         585.16
_chemical_name_systematic
'<i>catena</i>-Poly[[diaquabis(6-fluoropyridine-3-carboxylato-\k<i>O</i>)nickel(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>'] trihydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.232(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1175(5)
_cell_length_b                   18.7705(6)
_cell_length_c                   12.3246(4)
_cell_measurement_reflns_used    2838
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.4150
_cell_measurement_theta_min      4.6030
_cell_volume                     2630.29(18)
_computing_cell_refinement
;
CrysAlisPro (Rigaku, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku, 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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5540
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         4.066
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku, 2018)
;
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0330P)^2^+1.7768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                1960
_reflns_number_total             2316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi2024sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2630.29(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243316
_shelx_hkl_checksum              13329
_shelx_res_checksum              43021
_cod_database_fobs_code 2243316