#------------------------------------------------------------------------------
#$Date: 2019-06-26 07:09:49 +0300 (Wed, 26 Jun 2019) $
#$Revision: 216558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021685.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021685
loop_
_publ_author_name
'Lan, Wenlong'
'Zhou, Zhen'
'Jia, Fu-Chao'
'Hao, Xiaoyun'
'Dou, Yong'
'Yang, Lu'
'Liu, Hui'
'Liu, Qingyun'
'Zhang, Daopeng'
_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[(μ-4,4'-bipyridine)(μ₃-3,4'-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       'φ and ω 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/[σ²(Fo²)+(0.0599P)²+0.1676P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            lf3097sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2126.5(12)
_cod_database_code               2021685
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Co Co1 -0.06841(6) 0.94729(3) 0.12087(6) 0.0272(2) Uani d 1
O O1 0.0752(4) 0.91931(16) 0.0342(3) 0.0434(9) Uani d 1
O O2 0.1004(4) 0.96484(15) -0.1411(3) 0.0397(9) Uani d 1
O O3 0.3947(5) 0.71635(19) -0.1786(6) 0.0937(17) Uani d 1
O O4 0.7636(4) 0.57417(15) -0.2848(4) 0.0436(9) Uani d 1
O O5 0.9066(4) 0.64244(15) -0.3209(4) 0.0443(9) Uani d 1
N N1 0.1227(4) 0.95217(17) 0.3091(4) 0.0315(10) Uani d 1
N N2 0.7454(4) 0.94525(17) 0.9305(4) 0.0317(10) Uani d 1
C C1 0.2331(6) 0.9137(3) 0.3333(6) 0.0541(16) Uani d 1
H H1 0.2272 0.8861 0.2668 0.065 Uiso calc 1
C C2 0.3570(6) 0.9117(3) 0.4511(5) 0.0534(16) Uani d 1
H H2 0.4316 0.8833 0.4617 0.064 Uiso calc 1
C C3 0.3718(5) 0.9511(2) 0.5527(5) 0.0303(11) Uani d 1
C C4 0.2558(6) 0.9921(3) 0.5269(5) 0.0539(17) Uani d 1
H H4 0.2590 1.0202 0.5917 0.065 Uiso calc 1
C C5 0.1364(6) 0.9915(3) 0.4065(5) 0.0480(15) Uani d 1
H H5 0.0610 1.0199 0.3919 0.058 Uiso calc 1
C C6 0.5017(5) 0.9496(2) 0.6830(4) 0.0277(11) Uani d 1
C C7 0.6237(6) 0.9116(2) 0.7042(5) 0.0458(14) Uani d 1
H H7 0.6261 0.8867 0.6355 0.055 Uiso calc 1
C C8 0.7409(5) 0.9108(2) 0.8271(5) 0.0435(14) Uani d 1
H H8 0.8210 0.8849 0.8387 0.052 Uiso calc 1
C C9 0.5072(5) 0.9858(2) 0.7894(5) 0.0402(13) Uani d 1
H H9 0.4298 1.0127 0.7802 0.048 Uiso calc 1
C C10 0.6279(5) 0.9816(2) 0.9085(5) 0.0406(13) Uani d 1
H H10 0.6278 1.0058 0.9790 0.049 Uiso calc 1
C C11 0.1149(5) 0.9212(2) -0.0653(5) 0.0272(11) Uani d 1
C C12 0.1868(5) 0.8668(2) -0.0953(5) 0.0388(13) Uani d 1
C C13 0.2553(8) 0.8683(3) -0.1877(7) 0.078(2) Uani d 1
H H13 0.2528 0.9037 -0.2336 0.093 Uiso calc 1
C C14 0.1891(7) 0.8138(3) -0.0293(6) 0.0585(17) Uani d 1
H H14 0.1421 0.8110 0.0330 0.070 Uiso calc 1
C C15 0.2626(8) 0.7640(3) -0.0566(7) 0.073(2) Uani d 1
H H15 0.2654 0.7283 -0.0118 0.087 Uiso calc 1
C C16 0.3288(8) 0.7683(3) -0.1482(8) 0.072(2) Uani d 1
C C17 0.3279(9) 0.8201(3) -0.2161(9) 0.099(3) Uani d 1
H H17 0.3743 0.8226 -0.2789 0.118 Uiso calc 1
C C18 0.5468(8) 0.7172(3) -0.1573(8) 0.067(2) Uani d 1
C C19 0.6437(10) 0.7565(4) -0.0694(9) 0.105(3) Uani d 1
H H19 0.6085 0.7848 -0.0245 0.126 Uiso calc 1
C C20 0.7940(9) 0.7528(4) -0.0498(10) 0.130(4) Uani d 1
H H20 0.8625 0.7783 0.0110 0.156 Uiso calc 1
C C21 0.8447(8) 0.7118(3) -0.1193(8) 0.097(3) Uani d 1
H H21 0.9467 0.7109 -0.1071 0.116 Uiso calc 1
C C22 0.7473(6) 0.6724(2) -0.2063(6) 0.0478(15) Uani d 1
C C23 0.5962(7) 0.6743(2) -0.2251(6) 0.0519(16) Uani d 1
H H23 0.5286 0.6474 -0.2820 0.062 Uiso calc 1
C C24 0.8081(6) 0.6272(2) -0.2759(5) 0.0367(12) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Co1 O2 . 3_575 120.59(15)
O1 Co1 O5 . 4_476 90.28(14)
O2 Co1 O5 3_575 4_476 148.10(15)
O1 Co1 N2 . 1_454 91.18(14)
O2 Co1 N2 3_575 1_454 91.04(14)
O5 Co1 N2 4_476 1_454 96.54(14)
O1 Co1 N1 . . 87.88(15)
O2 Co1 N1 3_575 . 87.65(14)
O5 Co1 N1 4_476 . 85.55(14)
N2 Co1 N1 1_454 . 177.71(15)
O1 Co1 O4 . 4_476 149.23(15)
O2 Co1 O4 3_575 4_476 90.16(14)
O5 Co1 O4 4_476 4_476 59.55(13)
N2 Co1 O4 1_454 4_476 86.84(14)
N1 Co1 O4 . 4_476 95.04(14)
O1 Co1 C24 . 4_476 119.79(17)
O2 Co1 C24 3_575 4_476 119.39(17)
O5 Co1 C24 4_476 4_476 29.63(14)
N2 Co1 C24 1_454 4_476 92.62(15)
N1 Co1 C24 . 4_476 89.66(15)
O4 Co1 C24 4_476 4_476 29.93(14)
C11 O1 Co1 . . 147.8(3)
C11 O2 Co1 . 3_575 133.1(3)
C18 O3 C16 . . 118.3(5)
C24 O4 Co1 . 4_675 87.9(3)
C24 O5 Co1 . 4_675 91.8(3)
C1 N1 C5 . . 116.1(4)
C1 N1 Co1 . . 119.3(3)
C5 N1 Co1 . . 124.6(3)
C10 N2 C8 . . 115.9(4)
C10 N2 Co1 . 1_656 120.0(3)
C8 N2 Co1 . 1_656 124.1(3)
N1 C1 C2 . . 124.0(5)
N1 C1 H1 . . 118.0
C2 C1 H1 . . 118.0
C3 C2 C1 . . 120.7(5)
C3 C2 H2 . . 119.6
C1 C2 H2 . . 119.6
C2 C3 C4 . . 115.4(4)
C2 C3 C6 . . 122.6(4)
C4 C3 C6 . . 122.1(4)
C5 C4 C3 . . 120.4(5)
C5 C4 H4 . . 119.8
C3 C4 H4 . . 119.8
N1 C5 C4 . . 123.4(5)
N1 C5 H5 . . 118.3
C4 C5 H5 . . 118.3
C9 C6 C7 . . 116.6(4)
C9 C6 C3 . . 121.7(4)
C7 C6 C3 . . 121.7(4)
C8 C7 C6 . . 120.0(5)
C8 C7 H7 . . 120.0
C6 C7 H7 . . 120.0
N2 C8 C7 . . 123.4(5)
N2 C8 H8 . . 118.3
C7 C8 H8 . . 118.3
C10 C9 C6 . . 119.3(5)
C10 C9 H9 . . 120.3
C6 C9 H9 . . 120.3
N2 C10 C9 . . 124.7(5)
N2 C10 H10 . . 117.6
C9 C10 H10 . . 117.6
O2 C11 O1 . . 125.6(5)
O2 C11 C12 . . 117.1(4)
O1 C11 C12 . . 117.3(4)
C13 C12 C14 . . 117.8(5)
C13 C12 C11 . . 120.8(5)
C14 C12 C11 . . 121.4(5)
C12 C13 C17 . . 123.3(6)
C12 C13 H13 . . 118.3
C17 C13 H13 . . 118.3
C12 C14 C15 . . 119.9(6)
C12 C14 H14 . . 120.0
C15 C14 H14 . . 120.0
C16 C15 C14 . . 119.5(6)
C16 C15 H15 . . 120.2
C14 C15 H15 . . 120.2
C15 C16 C17 . . 122.1(6)
C15 C16 O3 . . 118.1(6)
C17 C16 O3 . . 119.8(6)
C16 C17 C13 . . 117.3(6)
C16 C17 H17 . . 121.3
C13 C17 H17 . . 121.3
C19 C18 O3 . . 121.7(6)
C19 C18 C23 . . 122.3(6)
O3 C18 C23 . . 115.9(6)
C20 C19 C18 . . 118.0(7)
C20 C19 H19 . . 121.0
C18 C19 H19 . . 121.0
C19 C20 C21 . . 120.6(7)
C19 C20 H20 . . 119.7
C21 C20 H20 . . 119.7
C22 C21 C20 . . 121.1(7)
C22 C21 H21 . . 119.5
C20 C21 H21 . . 119.5
C21 C22 C23 . . 119.3(5)
C21 C22 C24 . . 119.3(5)
C23 C22 C24 . . 121.4(5)
C22 C23 C18 . . 118.7(6)
C22 C23 H23 . . 120.7
C18 C23 H23 . . 120.7
O5 C24 O4 . . 120.7(5)
O5 C24 C22 . . 119.1(5)
O4 C24 C22 . . 120.1(5)
O5 C24 Co1 . 4_675 58.6(3)
O4 C24 Co1 . 4_675 62.2(3)
C22 C24 Co1 . 4_675 175.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O1 . 2.010(3)
Co1 O2 3_575 2.022(3)
Co1 O5 4_476 2.150(3)
Co1 N2 1_454 2.156(4)
Co1 N1 . 2.167(4)
Co1 O4 4_476 2.230(3)
Co1 C24 4_476 2.519(5)
O1 C11 . 1.251(5)
O2 C11 . 1.247(5)
O2 Co1 3_575 2.022(3)
O3 C18 . 1.379(7)
O3 C16 . 1.417(7)
O4 C24 . 1.258(6)
O4 Co1 4_675 2.230(3)
O5 C24 . 1.246(6)
O5 Co1 4_675 2.150(3)
N1 C1 . 1.311(6)
N1 C5 . 1.334(6)
N2 C10 . 1.334(6)
N2 C8 . 1.337(6)
N2 Co1 1_656 2.156(4)
C1 C2 . 1.376(7)
C1 H1 . 0.9300
C2 C3 . 1.368(7)
C2 H2 . 0.9300
C3 C4 . 1.385(6)
C3 C6 . 1.487(6)
C4 C5 . 1.371(7)
C4 H4 . 0.9300
C5 H5 . 0.9300
C6 C9 . 1.384(6)
C6 C7 . 1.390(6)
C7 C8 . 1.378(6)
C7 H7 . 0.9300
C8 H8 . 0.9300
C9 C10 . 1.372(7)
C9 H9 . 0.9300
C10 H10 . 0.9300
C11 C12 . 1.492(7)
C12 C13 . 1.366(8)
C12 C14 . 1.382(7)
C13 C17 . 1.376(8)
C13 H13 . 0.9300
C14 C15 . 1.406(8)
C14 H14 . 0.9300
C15 C16 . 1.346(9)
C15 H15 . 0.9300
C16 C17 . 1.372(9)
C17 H17 . 0.9300
C18 C19 . 1.371(9)
C18 C23 . 1.387(8)
C19 C20 . 1.369(10)
C19 H19 . 0.9300
C20 C21 . 1.376(9)
C20 H20 . 0.9300
C21 C22 . 1.372(8)
C21 H21 . 0.9300
C22 C23 . 1.377(7)
C22 C24 . 1.494(7)
C23 H23 . 0.9300
C24 Co1 4_675 2.519(5)

_cod_database_fobs_code 2021685
