Two Co^II^ coordination polymers of biphenyl-2,2',5,5'-tetracarboxylic acid with flexible N-donor ligands: syntheses, structures and magnetic properties
Su, Feng; Zhou, Cheng-Yong; Wu, Lin-Tao; Wu, Xi; Su, Jing; Han, Chun; Wang, Zhi-Jun; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619009136

data_2021725
_publ_section_title
;
 Two Co^II^ coordination polymers of biphenyl-2,2',5,5'-tetracarboxylic
 acid with flexible N-donor ligands: syntheses, structures and magnetic
 properties
;
_journal_coeditor_code           YF3180
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619009136
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Co2 (C16 H6 O8) (C14 H14 N4)2]'
_chemical_formula_moiety         'C44 H34 Co2 N8 O8'
_chemical_formula_sum            'C44 H34 Co2 N8 O8'
_chemical_formula_weight         920.65
_chemical_name_systematic
Poly[(\m~4~-biphenyl-2,2',5,5'-tetracarboxylato){\m~2~-1,3-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}dicobalt(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.709(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4597(9)
_cell_length_b                   12.7980(6)
_cell_length_c                   15.0545(9)
_cell_measurement_reflns_used    2201
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.53
_cell_measurement_theta_min      2.22
_cell_volume                     1992.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008),
DIAMOND (Brandenburg, 2005) and
PLATON (Spek, 2009)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.207
_diffrn_reflns_theta_min         1.591
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.343
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1721 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.059(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                5115
_reflns_number_total             8869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3180sup1.cif
_cod_data_source_block           sf180123-7
_cod_database_code               2021725
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.800
_shelx_hkl_checksum              83236
_shelx_res_checksum              33221
_cod_database_fobs_code 2021725