A new three-dimensional cobalt(II) coordination polymer based on V-shaped 3,4'-oxydibenzoate: synthesis, crystal structure and magnetic properties
Lan, Wenlong; Zhou, Zhen; Jia, Fu-Chao; Hao, Xiaoyun; Dou, Yong; Yang, Lu; Liu, Hui; Liu, Qingyun; Zhang, Daopeng; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008337

data_2021685
_publ_section_title
;
 A new three-dimensional cobalt(II) coordination polymer based on V-shaped
 3,4'-oxydibenzoate: synthesis, crystal structure and magnetic properties
;
_journal_coeditor_code           LF3097
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008337
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Co (C14 H8 O5) (C10 H8 N2)]'
_chemical_formula_moiety         'C24 H16 Co N2 O5'
_chemical_formula_sum            'C24 H16 Co N2 O5'
_chemical_formula_weight         471.32
_chemical_name_systematic
;
Poly[(\m-4,4'-bipyridine)(\m~3~-3,4'-oxydibenzoato)cobalt(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.37(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.506(2)
_cell_length_b                   22.483(4)
_cell_length_c                   10.684(4)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.109
_cell_measurement_theta_min      2.761
_cell_volume                     2126.4(11)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12164
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0599P)^2^+0.1676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                2389
_reflns_number_total             3745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3097sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2126.5(12)
_cod_database_code               2021685
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.943
_shelx_hkl_checksum              65167
_shelx_res_checksum              35507
_cod_database_fobs_code 2021685