Crystal structure of a novel one-dimensional zigzag chain-like cobalt(II) coordination polymer constructed from 4,4'-bipyridine and 2-hydroxybenzoate ligands
Saelim, Thawanrat; Chainok, Kittipong; Kielar, Filip; Wannarit, Nanthawat; Acta Crystallographica Section E 76 (2020) 1302–1306; doi:10.1107/S2056989020009482

data_2243497
_publ_section_title
;
 Crystal structure of a novel one-dimensional zigzag chain-like cobalt(II)
 coordination polymer constructed from 4,4'-bipyridine and
 2-hydroxybenzoate ligands
;
_journal_coeditor_code           IS5544
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1302
_journal_page_last               1306
_journal_paper_doi               10.1107/S2056989020009482
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co2 (C7 H5 O3)4 (C10 H8 N2)2.5 (H2 O)]'
_chemical_formula_moiety         'C53 H42 Co2 N5 O13'
_chemical_formula_sum            'C53 H42 Co2 N5 O13'
_chemical_formula_weight         1074.77
_chemical_name_systematic
<i>catena</i>-Poly[[(4,4'-bipyridine-\k<i>N</i>)(\m-2-hydroxybenzoato-\k^2^<i>O</i>:<i>O</i>')(2-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>'-[aquahemi(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')(2-hydroxybenzoato-\k<i>O</i>)(2-hydroxybenzoato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                74.295(5)
_cell_angle_beta                 89.791(5)
_cell_angle_gamma                88.502(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8832(18)
_cell_length_b                   11.4742(19)
_cell_length_c                   19.905(3)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      3.05
_cell_volume                     2392.0(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHElXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS Photon II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60283
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.984
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         9771
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0419P)^2^+0.8816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                7780
_reflns_number_total             9771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5544sup1.cif
_cod_data_source_block           I
_cod_database_code               2243497
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.862
_shelx_hkl_checksum              53057
_shelx_res_checksum              86796
_cod_database_fobs_code 2243497