#------------------------------------------------------------------------------
#$Date: 2020-01-01 09:43:07 +0200 (Wed, 01 Jan 2020) $
#$Revision: 246411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/19/2021941.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_2021941
loop_
_publ_author_name
'Wang, Zhi-Xiang'
'Tian, Hai-Xin'
'Ding, Jian-Gang'
'Li, Bao-Long'
'Wu, Bing'
_publ_section_title
;
 A Co-MOF with a (4,4)-connected binodal two-dimensional topology:
 synthesis, structure and photocatalytic properties
;
_journal_coeditor_code           OV3134
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              23
_journal_page_last               29
_journal_paper_doi               10.1107/S2053229619016097
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Co (C34 H24 N12) (H2 O1)2], C8 H4 O4, C8 H6 O4'
_chemical_formula_moiety         'C34 H28 Co N12 O2 +, C8 H4 O4 -, C8 H6 O4'
_chemical_formula_sum            'C50 H38 Co N12 O10'
_chemical_formula_weight         1025.85
_chemical_name_systematic
;Poly[[diaqua{μ₄-1,1,2,2-tetrakis[4-(1H-1,2,4-triazol-1-yl)phenyl]ethylene-κ⁴N:N':N'':N'''}cobalt(II)]
benzene-1,4-dicarboxylic acid benzene-1,4-dicarboxylate]
;
_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     iterative
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_cell_angle_alpha                101.142(5)
_cell_angle_beta                 95.336(5)
_cell_angle_gamma                99.286(6)
_cell_formula_units_Z            1
_cell_length_a                   7.4985(5)
_cell_length_b                   11.3099(7)
_cell_length_c                   14.7152(7)
_cell_measurement_reflns_used    2513
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.4440
_cell_measurement_theta_min      3.5830
_cell_volume                     1198.41(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009;
Bourhis et al.,  2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Agilent Gemini Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12432
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.264
_diffrn_reflns_theta_min         2.775
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.90937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             529
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0588
_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/[σ²(Fo²)+(0.0470P)²+0.3015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                4045
_reflns_number_total             6239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3134sup1.cif
_cod_data_source_block           I
_cod_database_code               2021941
_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   0.919
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.500000 0.500000 1.000000 0.02323(14) Uani d 1
O O1 0.7562(3) 0.48623(17) 0.96466(14) 0.0299(4) Uani d 1
H H1A 0.805(4) 0.420(3) 0.9581(19) 0.036 Uiso d 1
H H1B 0.823(4) 0.539(3) 0.950(2) 0.036 Uiso d 1
N N1 0.3876(3) 0.39666(19) 0.86143(14) 0.0270(5) Uani d 1
N N2 0.3666(3) 0.2976(3) 0.71181(18) 0.0504(7) Uani d 1
N N3 0.1983(3) 0.2969(2) 0.73947(15) 0.0288(5) Uani d 1
N N4 -0.4736(4) 0.1445(2) 0.06599(16) 0.0403(6) Uani d 1
N N5 -0.5202(3) 0.33137(18) 0.04950(14) 0.0271(5) Uani d 1
N N6 -0.5016(3) 0.21281(19) 0.14890(15) 0.0292(5) Uani d 1
C C1 0.4742(4) 0.3585(3) 0.7875(2) 0.0428(8) Uani d 1
H H1 0.603126 0.374500 0.790238 0.051 Uiso calc 1
C C2 0.2145(4) 0.3572(2) 0.82803(18) 0.0314(6) Uani d 1
H H2 0.115307 0.369902 0.862178 0.038 Uiso calc 1
C C3 0.0385(4) 0.2358(2) 0.67655(18) 0.0290(6) Uani d 1
C C4 0.0539(4) 0.1903(3) 0.5845(2) 0.0523(9) Uani d 1
H H4 0.169340 0.200190 0.562342 0.063 Uiso calc 1
C C5 -0.1014(4) 0.1297(3) 0.5244(2) 0.0519(9) Uani d 1
H H5 -0.090979 0.100051 0.460530 0.062 Uiso calc 1
C C6 -0.2714(4) 0.1110(2) 0.55469(18) 0.0293(6) Uani d 1
C C7 -0.2814(4) 0.1609(3) 0.6475(2) 0.0386(7) Uani d 1
H H7 -0.396572 0.152992 0.669960 0.046 Uiso calc 1
C C8 -0.1280(4) 0.2216(3) 0.7083(2) 0.0390(7) Uani d 1
H H8 -0.138023 0.253514 0.771840 0.047 Uiso calc 1
C C9 -0.4369(4) 0.0428(2) 0.48935(17) 0.0279(6) Uani d 1
C C10 -0.4574(4) 0.0837(2) 0.39783(17) 0.0291(6) Uani d 1
C C11 -0.3684(4) 0.0380(3) 0.32330(19) 0.0394(7) Uani d 1
H H11 -0.296306 -0.022542 0.329143 0.047 Uiso calc 1
C C12 -0.3834(4) 0.0798(3) 0.24064(19) 0.0385(7) Uani d 1
H H12 -0.321500 0.048689 0.190352 0.046 Uiso calc 1
C C13 -0.4899(4) 0.1674(2) 0.23262(18) 0.0300(6) Uani d 1
C C14 -0.5802(4) 0.2131(3) 0.30529(19) 0.0389(7) Uani d 1
H H14 -0.654128 0.272608 0.299006 0.047 Uiso calc 1
C C15 -0.5618(4) 0.1712(3) 0.3878(2) 0.0380(7) Uani d 1
H H15 -0.622360 0.203429 0.438225 0.046 Uiso calc 1
C C16 -0.4874(4) 0.2193(2) 0.00915(19) 0.0350(7) Uani d 1
H H16 -0.475525 0.197144 -0.055345 0.042 Uiso calc 1
C C17 -0.5279(4) 0.3225(2) 0.13719(18) 0.0331(6) Uani d 1
H H17 -0.549374 0.385779 0.185305 0.040 Uiso calc 1
O O2 0.8859(3) 0.27876(16) 0.93588(13) 0.0333(4) Uani d 1
O O3 1.0160(3) 0.32976(16) 1.08342(12) 0.0361(5) Uani d 1
C C18 0.9566(4) 0.2518(2) 1.00816(18) 0.0286(6) Uani d 1
C C19 0.9776(4) 0.1212(2) 1.00430(18) 0.0278(6) Uani d 1
C C20 0.9343(4) 0.0355(2) 0.92069(19) 0.0347(7) Uani d 1
H H20 0.889140 0.059249 0.865792 0.042 Uiso calc 1
C C21 1.0436(4) 0.0840(2) 1.08338(19) 0.0351(7) Uani d 1
H H21 1.074023 0.141777 1.141152 0.042 Uiso calc 1
O O4 0.9262(4) 0.3823(3) 1.24903(17) 0.0802(9) Uani d 1
H H4A 0.957963 0.360272 1.196033 0.120 Uiso calc 1
O O5 1.2208(3) 0.4619(2) 1.28683(16) 0.0596(7) Uani d 1
C C22 1.0707(5) 0.4389(3) 1.3087(2) 0.0483(8) Uani d 1
C C23 1.0306(5) 0.4700(3) 1.4078(2) 0.0468(8) Uani d 1
C C24 0.8612(5) 0.4342(4) 1.4324(2) 0.0681(11) Uani d 1
H H24 0.764905 0.388995 1.386018 0.082 Uiso calc 1
C C25 1.1694(5) 0.5361(4) 1.4754(2) 0.0674(11) Uani d 1
H H25 1.286587 0.561388 1.458580 0.081 Uiso calc 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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O1 Co1 O1 . 2_667 180.0 yes
O1 Co1 N1 2_667 2_667 88.59(8) yes
O1 Co1 N1 2_667 . 91.41(8) yes
O1 Co1 N1 . 2_667 91.41(8) yes
O1 Co1 N1 . . 88.59(8) yes
O1 Co1 N5 . 2_566 88.81(8) yes
O1 Co1 N5 2_667 1_656 88.81(8) yes
O1 Co1 N5 2_667 2_566 91.19(8) yes
O1 Co1 N5 . 1_656 91.19(8) yes
N1 Co1 N1 . 2_667 180.00(11) yes
N5 Co1 N1 2_566 . 90.30(8) yes
N5 Co1 N1 1_656 2_667 90.30(8) yes
N5 Co1 N1 2_566 2_667 89.70(8) yes
N5 Co1 N1 1_656 . 89.70(8) yes
N5 Co1 N5 2_566 1_656 180.0 yes
Co1 O1 H1A . . 126.3(19) no
Co1 O1 H1B . . 125(2) no
H1A O1 H1B . . 109(3) no
C1 N1 Co1 . . 129.51(18) no
C2 N1 Co1 . . 127.66(18) no
C2 N1 C1 . . 102.8(2) no
C1 N2 N3 . . 102.3(2) no
N2 N3 C3 . . 120.5(2) no
C2 N3 N2 . . 109.5(2) no
C2 N3 C3 . . 130.0(2) no
C16 N4 N6 . . 102.4(2) no
C16 N5 Co1 . 1_454 130.96(17) no
C17 N5 Co1 . 1_454 124.99(17) no
C17 N5 C16 . . 102.5(2) no
N4 N6 C13 . . 121.3(2) no
C17 N6 N4 . . 109.6(2) no
C17 N6 C13 . . 129.0(2) no
N1 C1 H1 . . 122.5 no
N2 C1 N1 . . 114.9(3) no
N2 C1 H1 . . 122.5 no
N1 C2 N3 . . 110.4(2) no
N1 C2 H2 . . 124.8 no
N3 C2 H2 . . 124.8 no
C4 C3 N3 . . 119.5(2) no
C8 C3 N3 . . 120.1(2) no
C8 C3 C4 . . 120.4(3) no
C3 C4 H4 . . 120.5 no
C3 C4 C5 . . 119.0(3) no
C5 C4 H4 . . 120.5 no
C4 C5 H5 . . 119.0 no
C6 C5 C4 . . 122.1(3) no
C6 C5 H5 . . 119.0 no
C5 C6 C7 . . 116.9(3) no
C5 C6 C9 . . 121.3(2) no
C7 C6 C9 . . 121.7(2) no
C6 C7 H7 . . 119.2 no
C8 C7 C6 . . 121.7(3) no
C8 C7 H7 . . 119.2 no
C3 C8 C7 . . 119.8(3) no
C3 C8 H8 . . 120.1 no
C7 C8 H8 . . 120.1 no
C6 C9 C10 . . 114.0(2) no
C9 C9 C6 2_456 . 124.0(3) no
C9 C9 C10 2_456 . 121.9(3) no
C11 C10 C9 . . 121.7(2) no
C15 C10 C9 . . 119.7(2) no
C15 C10 C11 . . 118.5(2) no
C10 C11 H11 . . 119.5 no
C12 C11 C10 . . 121.0(3) no
C12 C11 H11 . . 119.5 no
C11 C12 H12 . . 120.5 no
C13 C12 C11 . . 119.0(3) no
C13 C12 H12 . . 120.5 no
C12 C13 N6 . . 119.1(2) no
C14 C13 N6 . . 119.9(2) no
C14 C13 C12 . . 120.9(2) no
C13 C14 H14 . . 120.4 no
C13 C14 C15 . . 119.2(3) no
C15 C14 H14 . . 120.4 no
C10 C15 C14 . . 121.3(3) no
C10 C15 H15 . . 119.3 no
C14 C15 H15 . . 119.3 no
N4 C16 N5 . . 114.9(2) no
N4 C16 H16 . . 122.6 no
N5 C16 H16 . . 122.6 no
N5 C17 N6 . . 110.6(2) no
N5 C17 H17 . . 124.7 no
N6 C17 H17 . . 124.7 no
O2 C18 O3 . . 123.4(2) no
O2 C18 C19 . . 118.3(2) no
O3 C18 C19 . . 118.3(2) no
C20 C19 C18 . . 120.4(2) no
C20 C19 C21 . . 118.6(2) no
C21 C19 C18 . . 121.0(2) no
C19 C20 H20 . . 119.7 no
C21 C20 C19 2_757 . 120.5(3) no
C21 C20 H20 2_757 . 119.7 no
C19 C21 H21 . . 119.5 no
C20 C21 C19 2_757 . 120.9(2) no
C20 C21 H21 2_757 . 119.5 no
C22 O4 H4A . . 109.5 no
O4 C22 C23 . . 113.4(3) no
O5 C22 O4 . . 123.7(3) no
O5 C22 C23 . . 122.9(3) no
C24 C23 C22 . . 121.9(3) no
C24 C23 C25 . . 119.6(3) no
C25 C23 C22 . . 118.5(3) no
C23 C24 H24 . . 120.0 no
C23 C24 C25 . 2_768 120.0(3) no
C25 C24 H24 2_768 . 120.0 no
C23 C25 C24 . 2_768 120.4(3) no
C23 C25 H25 . . 119.8 no
C24 C25 H25 2_768 . 119.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 2.0585(18) yes
Co1 O1 2_667 2.0585(18) yes
Co1 N1 2_667 2.162(2) yes
Co1 N1 . 2.162(2) yes
Co1 N5 2_566 2.158(2) yes
Co1 N5 1_656 2.158(2) yes
O1 H1A . 0.88(3) no
O1 H1B . 0.80(3) no
N1 C1 . 1.353(3) no
N1 C2 . 1.318(3) no
N2 N3 . 1.361(3) no
N2 C1 . 1.313(4) no
N3 C2 . 1.334(3) no
N3 C3 . 1.432(3) no
N4 N6 . 1.366(3) no
N4 C16 . 1.308(3) no
N5 C16 . 1.363(3) no
N5 C17 . 1.319(3) no
N6 C13 . 1.424(3) no
N6 C17 . 1.327(3) no
C1 H1 . 0.9500 no
C2 H2 . 0.9500 no
C3 C4 . 1.376(4) no
C3 C8 . 1.369(4) no
C4 H4 . 0.9500 no
C4 C5 . 1.387(4) no
C5 H5 . 0.9500 no
C5 C6 . 1.387(4) no
C6 C7 . 1.387(4) no
C6 C9 . 1.497(4) no
C7 H7 . 0.9500 no
C7 C8 . 1.382(4) no
C8 H8 . 0.9500 no
C9 C9 2_456 1.345(5) no
C9 C10 . 1.509(3) no
C10 C11 . 1.394(4) no
C10 C15 . 1.378(4) no
C11 H11 . 0.9500 no
C11 C12 . 1.389(4) no
C12 H12 . 0.9500 no
C12 C13 . 1.384(4) no
C13 C14 . 1.380(4) no
C14 H14 . 0.9500 no
C14 C15 . 1.389(4) no
C15 H15 . 0.9500 no
C16 H16 . 0.9500 no
C17 H17 . 0.9500 no
O2 C18 . 1.256(3) no
O3 C18 . 1.268(3) no
C18 C19 . 1.501(3) no
C19 C20 . 1.386(4) no
C19 C21 . 1.387(4) no
C20 H20 . 0.9500 no
C20 C21 2_757 1.378(4) no
C21 H21 . 0.9500 no
O4 H4A . 0.8400 no
O4 C22 . 1.318(4) no
O5 C22 . 1.201(4) no
C22 C23 . 1.502(4) no
C23 C24 . 1.373(5) no
C23 C25 . 1.378(5) no
C24 H24 . 0.9500 no
C24 C25 2_768 1.383(5) no
C25 H25 . 0.9500 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A O2 . 0.88(3) 1.78(3) 2.657(2) 174(3) yes
O1 H1B O3 2_767 0.80(3) 1.92(3) 2.720(3) 178(3) yes
C1 H1 O5 2_767 0.95 2.60 3.222(4) 123.5 yes
C2 H2 O2 1_455 0.95 2.32 3.153(3) 145.4 yes
C14 H14 O5 1_354 0.95 2.50 3.434(4) 166.7 yes
O4 H4A O3 . 0.84 1.74 2.573(3) 173.4 yes

_cod_database_fobs_code 2021941
