#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:26:52 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/07/7700780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7700780
loop_
_publ_author_name
'Yang, Ming-Xing'
'Chen, Li-Juan'
'Ma, Rong'
'Cai, Jian-Nan'
'Shi, Yuan-De'
'Lin, Shen'
_publ_section_title
;
 Three 3D Co(ii) cluster-based MOFs constructed from polycarboxylate acids
 and bis(imidazole) ligands and their derivatives: magnetic properties and
 catalytic performance for the ORR.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13369
_journal_page_last               13377
_journal_paper_doi               10.1039/c9dt02278c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C27 H20 Co2 N4 O8'
_chemical_formula_sum            'C27 H20 Co2 N4 O8'
_chemical_formula_weight         646.33
_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-2018/3
_audit_update_record
;
2019-07-14 deposited with the CCDC.    2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.996(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8312(12)
_cell_length_b                   11.1386(8)
_cell_length_c                   27.232(3)
_cell_measurement_reflns_used    10855
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.38
_cell_volume                     4729.1(7)
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33494
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.582
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_description       column
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         10657
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0500
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7601
_reflns_number_total             10657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02278c2.cif
_cod_data_source_block           C27H20Co2N4O8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700779--7700781.cif.
;
_cod_database_code               7700780
_shelx_shelxl_version_number     2018/3
_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.
;
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.05261(2) 0.02152(3) 0.05557(2) 0.02907(11) Uani 1 1 d . .
Co2 Co -0.09662(2) -0.16241(3) 0.04989(2) 0.03426(11) Uani 1 1 d . .
O1 O 0.04940(12) -0.16594(14) 0.06388(6) 0.0354(4) Uani 1 1 d . .
O2 O 0.14818(14) -0.24160(16) 0.02231(8) 0.0533(5) Uani 1 1 d . .
O3 O 0.09284(12) -0.69816(15) -0.00384(6) 0.0378(4) Uani 1 1 d . .
O4 O 0.03917(12) -0.79261(15) 0.05631(6) 0.0411(5) Uani 1 1 d . .
O5 O 0.08559(14) -0.61954(18) 0.37858(6) 0.0524(5) Uani 1 1 d . .
O6 O -0.01363(12) -0.47273(15) 0.37362(6) 0.0408(5) Uani 1 1 d . .
O7 O -0.07458(11) -0.00843(13) 0.01793(6) 0.0310(4) Uani 1 1 d D .
H7 H -0.114673 0.055635 0.022913 0.037 Uiso 1 1 calc DR U
N1 N -0.22902(16) -0.1751(2) 0.03925(9) 0.0499(6) Uani 1 1 d . .
N2 N -0.36689(18) -0.1510(3) 0.04339(12) 0.0687(8) Uani 1 1 d . .
N3 N -0.67515(17) 0.0269(3) 0.09052(11) 0.0684(9) Uani 1 1 d . .
N4 N -0.81568(15) 0.0430(2) 0.08543(9) 0.0482(6) Uani 1 1 d . .
C1 C -0.2785(2) -0.2565(4) 0.00796(14) 0.0827(13) Uani 1 1 d . .
H1A H -0.256509 -0.313083 -0.011593 0.099 Uiso 1 1 calc R U
C2 C -0.3622(2) -0.2427(4) 0.00970(17) 0.0985(16) Uani 1 1 d . .
H2A H -0.407760 -0.285973 -0.008093 0.118 Uiso 1 1 calc R U
C3 C -0.2848(2) -0.1140(3) 0.05979(12) 0.0578(9) Uani 1 1 d . .
H3A H -0.269975 -0.052644 0.082839 0.069 Uiso 1 1 calc R U
C4 C -0.4431(2) -0.1037(3) 0.05761(15) 0.0689(10) Uani 1 1 d . .
C5 C -0.5144(3) -0.1744(4) 0.0524(2) 0.1152(17) Uani 1 1 d . U
H5A H -0.512400 -0.252300 0.040418 0.138 Uiso 1 1 calc R U
C6 C -0.5896(3) -0.1311(4) 0.0649(2) 0.1096(17) Uani 1 1 d . U
H6A H -0.637107 -0.181350 0.062291 0.131 Uiso 1 1 calc R U
C7 C -0.5955(2) -0.0195(3) 0.08056(15) 0.0676(10) Uani 1 1 d . .
C8 C -0.5255(3) 0.0536(4) 0.08469(18) 0.1025(16) Uani 1 1 d . U
H8A H -0.528936 0.132501 0.095356 0.123 Uiso 1 1 calc R U
C9 C -0.4481(3) 0.0100(4) 0.07285(19) 0.0997(16) Uani 1 1 d . U
H9A H -0.400433 0.060049 0.075603 0.120 Uiso 1 1 calc R U
C10 C -0.6886(3) 0.1207(4) 0.12194(17) 0.1027(16) Uani 1 1 d . U
H10A H -0.647030 0.167255 0.141521 0.123 Uiso 1 1 calc R U
C11 C -0.7757(2) 0.1304(4) 0.11814(16) 0.0917(15) Uani 1 1 d . .
H11A H -0.803796 0.186531 0.134776 0.110 Uiso 1 1 calc R U
C12 C -0.7530(2) -0.0143(3) 0.06976(12) 0.0514(8) Uani 1 1 d . .
H12A H -0.761557 -0.076798 0.046771 0.062 Uiso 1 1 calc R U
C13 C 0.07203(16) -0.5883(2) 0.06763(8) 0.0324(6) Uani 1 1 d . .
C14 C 0.08692(16) -0.4773(2) 0.04689(8) 0.0295(5) Uani 1 1 d . .
H14A H 0.099135 -0.473501 0.014726 0.035 Uiso 1 1 calc R U
C15 C 0.08357(16) -0.3725(2) 0.07411(9) 0.0305(5) Uani 1 1 d . .
C16 C 0.06954(18) -0.3802(2) 0.12311(9) 0.0367(6) Uani 1 1 d . .
H16A H 0.065710 -0.309911 0.141050 0.044 Uiso 1 1 calc R U
C17 C 0.06115(19) -0.4896(2) 0.14576(9) 0.0369(6) Uani 1 1 d . .
C18 C 0.06018(18) -0.5937(2) 0.11693(9) 0.0378(6) Uani 1 1 d . .
H18A H 0.051459 -0.667726 0.131012 0.045 Uiso 1 1 calc R U
C19 C 0.0538(2) -0.4998(2) 0.19962(9) 0.0415(7) Uani 1 1 d . .
C20 C 0.0071(2) -0.4176(3) 0.22303(10) 0.0549(9) Uani 1 1 d . .
H20A H -0.019992 -0.353421 0.204905 0.066 Uiso 1 1 calc R U
C21 C 0.0006(2) -0.4304(3) 0.27281(10) 0.0547(8) Uani 1 1 d . .
H21A H -0.032306 -0.376239 0.287408 0.066 Uiso 1 1 calc R U
C22 C 0.04273(18) -0.5234(2) 0.30126(9) 0.0384(6) Uani 1 1 d . .
C23 C 0.09030(19) -0.6035(2) 0.27820(9) 0.0444(7) Uani 1 1 d . .
H23A H 0.118900 -0.666050 0.296696 0.053 Uiso 1 1 calc R U
C24 C 0.0962(2) -0.5926(2) 0.22855(9) 0.0474(8) Uani 1 1 d . .
H24A H 0.128632 -0.647589 0.214083 0.057 Uiso 1 1 calc R U
C25 C 0.09547(18) -0.2518(2) 0.05115(9) 0.0346(6) Uani 1 1 d . .
C26 C 0.06781(17) -0.7020(2) 0.03817(9) 0.0331(6) Uani 1 1 d . .
C27 C 0.03704(19) -0.5385(2) 0.35540(9) 0.0378(6) Uani 1 1 d . .
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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Co1 O7 96.47(6) 1_565 3
O4 Co1 O1 169.29(7) 1_565 .
O7 Co1 O1 92.56(6) 3 .
O4 Co1 N4 88.83(9) 1_565 1_655
O7 Co1 N4 93.38(8) 3 1_655
O1 Co1 N4 96.40(8) . 1_655
O4 Co1 O7 94.08(7) 1_565 .
O7 Co1 O7 80.13(7) 3 .
O1 Co1 O7 81.78(6) . .
N4 Co1 O7 173.14(8) 1_655 .
O4 Co1 O6 85.13(7) 1_565 2
O7 Co1 O6 172.47(7) 3 2
O1 Co1 O6 85.19(6) . 2
N4 Co1 O6 94.01(8) 1_655 2
O7 Co1 O6 92.43(7) . 2
O7 Co2 O5 103.33(8) . 2
O7 Co2 O3 111.68(7) . 3_545
O5 Co2 O3 142.58(8) 2 3_545
O7 Co2 N1 104.41(9) . .
O5 Co2 N1 93.91(9) 2 .
O3 Co2 N1 89.95(8) 3_545 .
O7 Co2 O1 80.64(6) . .
O5 Co2 O1 85.76(8) 2 .
O3 Co2 O1 87.22(7) 3_545 .
N1 Co2 O1 174.86(8) . .
C25 O1 Co1 133.17(16) . .
C25 O1 Co2 125.07(16) . .
Co1 O1 Co2 90.44(6) . .
C26 O3 Co2 125.67(15) . 3_545
C26 O4 Co1 139.32(17) . 1_545
C27 O5 Co2 126.71(16) . 2_545
C27 O6 Co1 130.51(17) . 2_545
Co2 O7 Co1 115.49(7) . 3
Co2 O7 Co1 98.55(7) . .
Co1 O7 Co1 99.88(7) 3 .
Co2 O7 H7 113.7 . .
Co1 O7 H7 113.7 3 .
Co1 O7 H7 113.7 . .
C3 N1 C1 104.5(3) . .
C3 N1 Co2 130.1(2) . .
C1 N1 Co2 125.4(2) . .
C3 N2 C2 106.4(3) . .
C3 N2 C4 127.0(3) . .
C2 N2 C4 126.6(3) . .
C12 N3 C10 106.7(3) . .
C12 N3 C7 124.8(3) . .
C10 N3 C7 128.5(3) . .
C12 N4 C11 105.2(3) . .
C12 N4 Co1 124.8(2) . 1_455
C11 N4 Co1 129.2(2) . 1_455
C2 C1 N1 111.0(3) . .
C2 C1 H1A 124.5 . .
N1 C1 H1A 124.5 . .
C1 C2 N2 105.9(3) . .
C1 C2 H2A 127.0 . .
N2 C2 H2A 127.0 . .
N1 C3 N2 112.2(3) . .
N1 C3 H3A 123.9 . .
N2 C3 H3A 123.9 . .
C9 C4 C5 119.1(4) . .
C9 C4 N2 122.0(3) . .
C5 C4 N2 118.8(3) . .
C4 C5 C6 120.4(4) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C7 C6 C5 121.3(4) . .
C7 C6 H6A 119.4 . .
C5 C6 H6A 119.4 . .
C6 C7 C8 119.1(4) . .
C6 C7 N3 120.9(3) . .
C8 C7 N3 119.9(3) . .
C7 C8 C9 120.2(4) . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
C4 C9 C8 119.9(4) . .
C4 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C11 C10 N3 105.8(3) . .
C11 C10 H10A 127.1 . .
N3 C10 H10A 127.1 . .
C10 C11 N4 109.5(3) . .
C10 C11 H11A 125.3 . .
N4 C11 H11A 125.3 . .
N4 C12 N3 112.8(3) . .
N4 C12 H12A 123.6 . .
N3 C12 H12A 123.6 . .
C18 C13 C14 119.4(2) . .
C18 C13 C26 118.7(2) . .
C14 C13 C26 121.9(2) . .
C15 C14 C13 120.2(2) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C14 C15 C16 119.2(2) . .
C14 C15 C25 120.6(2) . .
C16 C15 C25 120.2(2) . .
C17 C16 C15 121.6(2) . .
C17 C16 H16A 119.2 . .
C15 C16 H16A 119.2 . .
C16 C17 C18 118.2(2) . .
C16 C17 C19 122.3(2) . .
C18 C17 C19 119.5(2) . .
C13 C18 C17 121.1(2) . .
C13 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C20 C19 C24 117.8(2) . .
C20 C19 C17 122.3(2) . .
C24 C19 C17 119.8(2) . .
C21 C20 C19 120.9(3) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C20 C21 C22 120.8(3) . .
C20 C21 H21A 119.6 . .
C22 C21 H21A 119.6 . .
C23 C22 C21 118.2(2) . .
C23 C22 C27 120.1(2) . .
C21 C22 C27 121.7(2) . .
C24 C23 C22 121.5(2) . .
C24 C23 H23A 119.2 . .
C22 C23 H23A 119.2 . .
C23 C24 C19 120.7(2) . .
C23 C24 H24A 119.6 . .
C19 C24 H24A 119.6 . .
O2 C25 O1 125.1(2) . .
O2 C25 C15 119.2(2) . .
O1 C25 C15 115.7(2) . .
O4 C26 O3 125.2(2) . .
O4 C26 C13 117.4(2) . .
O3 C26 C13 117.4(2) . .
O6 C27 O5 126.1(2) . .
O6 C27 C22 118.4(2) . .
O5 C27 C22 115.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.0817(17) 1_565
Co1 O7 2.0953(16) 3
Co1 O1 2.1018(16) .
Co1 N4 2.116(2) 1_655
Co1 O7 2.1213(18) .
Co1 O6 2.1251(17) 2
Co2 O7 1.9815(15) .
Co2 O5 1.9836(18) 2
Co2 O3 2.0034(16) 3_545
Co2 N1 2.070(2) .
Co2 O1 2.2771(18) .
O1 C25 1.286(3) .
O2 C25 1.246(3) .
O3 C26 1.275(3) .
O4 C26 1.243(3) .
O5 C27 1.279(3) .
O6 C27 1.251(3) .
O7 H7 0.9800 .
N1 C3 1.314(4) .
N1 C1 1.389(4) .
N2 C3 1.362(4) .
N2 C2 1.384(4) .
N2 C4 1.430(4) .
N3 C12 1.345(4) .
N3 C10 1.390(4) .
N3 C7 1.432(4) .
N4 C12 1.311(4) .
N4 C11 1.395(4) .
C1 C2 1.344(5) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C9 1.339(5) .
C4 C5 1.364(5) .
C5 C6 1.381(5) .
C5 H5A 0.9300 .
C6 C7 1.322(5) .
C6 H6A 0.9300 .
C7 C8 1.364(5) .
C8 C9 1.407(5) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C11 1.368(5) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.389(3) .
C13 C14 1.396(3) .
C13 C26 1.495(3) .
C14 C15 1.388(3) .
C14 H14A 0.9300 .
C15 C16 1.393(3) .
C15 C25 1.509(3) .
C16 C17 1.383(3) .
C16 H16A 0.9300 .
C17 C18 1.399(3) .
C17 C19 1.496(3) .
C18 H18A 0.9300 .
C19 C20 1.398(4) .
C19 C24 1.399(4) .
C20 C21 1.384(4) .
C20 H20A 0.9300 .
C21 C22 1.392(4) .
C21 H21A 0.9300 .
C22 C23 1.387(3) .
C22 C27 1.502(3) .
C23 C24 1.376(3) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
