#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:07:47 +0300 (Wed, 05 May 2021) $
#$Revision: 264879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128027.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_7128027
loop_
_publ_author_name
'Ji, Zhenyu'
'Fan, Yerong'
'Wu, Mingyan'
'Hong, Maochun'
_publ_section_title
;
 A flexible microporous framework with temperature-dependent gate-opening
 behaviours for C2 gases.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3785
_journal_page_last               3788
_journal_paper_doi               10.1039/d1cc00014d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C28 H22 Co2 N6 O8'
_chemical_formula_sum            'C28 H22 Co2 N6 O8'
_chemical_formula_weight         688.37
_chemical_melting_point          'C28 H22 Co2 N6 O8'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-01 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.972(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0100(4)
_cell_length_b                   18.7883(5)
_cell_length_c                   16.0273(5)
_cell_measurement_reflns_used    18391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.2360
_cell_measurement_theta_min      2.9030
_cell_volume                     2997.91(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       HyPix
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21835
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.655
_diffrn_reflns_theta_min         3.161
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    6.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69895
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0394
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4336
_reflns_number_total             6636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00014d2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7128026--7128027.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128027
_shelx_shelxl_version_number     2016/6
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52253(3) 0.27882(2) 0.34050(2) 0.02931(11) Uani 1 1 d . . . . .
Co2 Co 0.47913(3) 0.27742(2) 1.15702(2) 0.02941(11) Uani 1 1 d . . . . .
O1 O 0.35240(19) 0.33981(9) 1.30918(13) 0.0515(5) Uani 1 1 d . . . . .
O2 O 0.32184(19) 0.34263(9) 1.16928(12) 0.0524(5) Uani 1 1 d . . . . .
O3 O 0.1245(2) 0.68729(9) 1.32513(10) 0.0508(5) Uani 1 1 d . . . . .
O4 O 0.09244(18) 0.68958(8) 1.18557(10) 0.0418(4) Uani 1 1 d . . . . .
O5 O 0.68397(19) 0.21426(8) 0.33291(11) 0.0454(5) Uani 1 1 d . . . . .
O6 O 0.6477(2) 0.21689(9) 0.19353(12) 0.0519(5) Uani 1 1 d . . . . .
O7 O 0.90886(19) -0.13240(9) 0.31440(11) 0.0479(5) Uani 1 1 d . . . . .
O8 O 0.87946(19) -0.12915(8) 0.17446(11) 0.0476(5) Uani 1 1 d . . . . .
N1 N 0.5244(2) 0.27474(10) 1.03538(12) 0.0395(5) Uani 1 1 d . . . . .
N2 N 0.5459(2) 0.24586(12) 0.90519(12) 0.0427(5) Uani 1 1 d . . . . .
N3 N 0.4842(2) 0.14890(12) 0.81967(12) 0.0449(5) Uani 1 1 d . . . . .
H3 H 0.477860 0.123697 0.863875 0.054 Uiso 1 1 calc R U . . .
N4 N 0.4646(2) 0.15616(12) 0.67206(12) 0.0450(5) Uani 1 1 d . . . . .
H4 H 0.444830 0.135779 0.624323 0.054 Uiso 1 1 calc R U . . .
N5 N 0.5060(2) 0.26029(12) 0.60100(11) 0.0425(5) Uani 1 1 d . . . . .
N6 N 0.5124(2) 0.28366(10) 0.46761(12) 0.0370(5) Uani 1 1 d . . . . .
C1 C 0.3146(2) 0.36938(13) 1.24115(17) 0.0399(6) Uani 1 1 d . . . . .
C2 C 0.2625(2) 0.44400(12) 1.24402(15) 0.0379(6) Uani 1 1 d . . . . .
C3 C 0.2301(3) 0.48213(13) 1.17156(16) 0.0453(6) Uani 1 1 d . . . . .
H3A H 0.237043 0.460713 1.119878 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1875(3) 0.55150(13) 1.17456(15) 0.0436(6) Uani 1 1 d . . . . .
H4A H 0.164533 0.576359 1.124971 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1787(3) 0.58460(12) 1.25085(14) 0.0360(5) Uani 1 1 d . . . . .
C6 C 0.2116(3) 0.54638(14) 1.32389(16) 0.0532(8) Uani 1 1 d . . . . .
H6 H 0.205137 0.567901 1.375572 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2537(3) 0.47684(14) 1.32073(16) 0.0537(8) Uani 1 1 d . . . . .
H7 H 0.276264 0.451753 1.370216 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1292(2) 0.65979(12) 1.25403(15) 0.0366(5) Uani 1 1 d . . . . .
C9 C 0.3632(3) 0.18451(17) 0.97561(15) 0.0580(8) Uani 1 1 d . . . . .
H9A H 0.398035 0.137641 0.987981 0.087 Uiso 1 1 calc R U . . .
H9B H 0.309900 0.184124 0.922247 0.087 Uiso 1 1 calc R U . . .
H9C H 0.308611 0.198967 1.018413 0.087 Uiso 1 1 calc R U . . .
C10 C 0.4754(2) 0.23477(13) 0.97283(14) 0.0347(5) Uani 1 1 d . . . . .
C11 C 0.6308(3) 0.31228(18) 1.00792(17) 0.0701(10) Uani 1 1 d . . . . .
H11 H 0.684643 0.344529 1.040005 0.084 Uiso 1 1 calc R U . . .
C12 C 0.6440(4) 0.29499(18) 0.92806(17) 0.0705(10) Uani 1 1 d . . . . .
H12 H 0.707188 0.312785 0.894847 0.085 Uiso 1 1 calc R U . . .
C13 C 0.5195(3) 0.21582(14) 0.82421(15) 0.0390(6) Uani 1 1 d . . . . .
C14 C 0.5329(3) 0.25703(16) 0.75367(13) 0.0427(6) Uani 1 1 d . . . . .
H14 H 0.560490 0.304289 0.757308 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5023(3) 0.22299(14) 0.67774(15) 0.0396(6) Uani 1 1 d . . . . .
C16 C 0.4586(3) 0.12190(16) 0.74324(15) 0.0482(7) Uani 1 1 d . . . . .
H16 H 0.434028 0.074176 0.739554 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5579(3) 0.15793(13) 0.50708(15) 0.0542(8) Uani 1 1 d . . . . .
H17A H 0.575902 0.153509 0.449627 0.081 Uiso 1 1 d R U . . .
H17B H 0.476952 0.131229 0.492937 0.081 Uiso 1 1 d R U . . .
H17C H 0.636132 0.144139 0.543247 0.081 Uiso 1 1 d R U . . .
C18 C 0.5232(3) 0.23286(13) 0.52397(14) 0.0355(5) Uani 1 1 d . . . . .
C19 C 0.4889(3) 0.34595(14) 0.50885(16) 0.0550(8) Uani 1 1 d . . . . .
H19 H 0.476158 0.390371 0.483658 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4872(3) 0.33271(15) 0.59104(16) 0.0584(8) Uani 1 1 d . . . . .
H20 H 0.475641 0.365727 0.632916 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8767(2) -0.10152(12) 0.24646(16) 0.0387(6) Uani 1 1 d . . . . .
C22 C 0.8339(2) -0.02548(12) 0.24932(14) 0.0358(5) Uani 1 1 d . . . . .
C23 C 0.7710(3) 0.00735(13) 0.17862(15) 0.0462(7) Uani 1 1 d . . . . .
H23 H 0.757890 -0.017561 0.128295 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7278(3) 0.07674(13) 0.18234(16) 0.0450(6) Uani 1 1 d . . . . .
H24 H 0.684161 0.098133 0.134756 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7490(2) 0.11497(12) 0.25660(15) 0.0348(5) Uani 1 1 d . . . . .
C26 C 0.8139(3) 0.08238(13) 0.32671(16) 0.0496(7) Uani 1 1 d . . . . .
H26 H 0.829447 0.107636 0.376680 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8557(3) 0.01258(13) 0.32306(16) 0.0517(7) Uani 1 1 d . . . . .
H27 H 0.898970 -0.008961 0.370679 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6911(3) 0.18792(12) 0.26101(16) 0.0380(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 0.0137 0.0067 '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 -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
_geom_angle_publ_flag
O8 Co1 O5 96.02(7) 2_655 . ?
O8 Co1 O4 161.24(7) 2_655 2_546 ?
O5 Co1 O4 86.15(7) . 2_546 ?
O8 Co1 N6 98.91(8) 2_655 . ?
O5 Co1 N6 101.96(8) . . ?
O4 Co1 N6 98.85(7) 2_546 . ?
O8 Co1 O1 83.95(7) 2_655 1_554 ?
O5 Co1 O1 162.54(8) . 1_554 ?
O4 Co1 O1 88.46(7) 2_546 1_554 ?
N6 Co1 O1 95.27(8) . 1_554 ?
O8 Co1 Co2 84.92(5) 2_655 1_554 ?
O5 Co1 Co2 88.31(5) . 1_554 ?
O4 Co1 Co2 76.51(5) 2_546 1_554 ?
N6 Co1 Co2 168.52(6) . 1_554 ?
O1 Co1 Co2 74.28(6) 1_554 1_554 ?
O2 Co2 O3 94.44(8) . 2_547 ?
O2 Co2 N1 111.07(8) . . ?
O3 Co2 N1 106.37(7) 2_547 . ?
O2 Co2 O7 83.75(7) . 2_656 ?
O3 Co2 O7 159.12(7) 2_547 2_656 ?
N1 Co2 O7 93.60(8) . 2_656 ?
O2 Co2 O6 157.96(8) . 1_556 ?
O3 Co2 O6 85.12(8) 2_547 1_556 ?
N1 Co2 O6 90.05(8) . 1_556 ?
O7 Co2 O6 88.87(7) 2_656 1_556 ?
O2 Co2 Co1 86.14(6) . 1_556 ?
O3 Co2 Co1 83.69(5) 2_547 1_556 ?
N1 Co2 Co1 158.77(7) . 1_556 ?
O7 Co2 Co1 75.43(5) 2_656 1_556 ?
O6 Co2 Co1 71.90(5) 1_556 1_556 ?
C1 O1 Co1 128.73(18) . 1_556 ?
C1 O2 Co2 116.63(16) . . ?
C8 O3 Co2 122.74(16) . 2_557 ?
C8 O4 Co1 130.63(15) . 2_556 ?
C28 O5 Co1 114.14(16) . . ?
C28 O6 Co2 133.30(18) . 1_554 ?
C21 O7 Co2 131.54(16) . 2_646 ?
C21 O8 Co1 121.09(16) . 2_645 ?
C10 N1 C11 106.7(2) . . ?
C10 N1 Co2 129.95(17) . . ?
C11 N1 Co2 122.90(17) . . ?
C10 N2 C12 107.7(2) . . ?
C10 N2 C13 127.1(2) . . ?
C12 N2 C13 125.1(2) . . ?
C13 N3 C16 116.4(2) . . ?
C15 N4 C16 116.5(2) . . ?
C18 N5 C20 107.21(19) . . ?
C18 N5 C15 127.9(2) . . ?
C20 N5 C15 124.8(2) . . ?
C18 N6 C19 107.1(2) . . ?
C18 N6 Co1 129.99(15) . . ?
C19 N6 Co1 122.89(16) . . ?
O1 C1 O2 125.3(2) . . ?
O1 C1 C2 117.7(2) . . ?
O2 C1 C2 116.9(2) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 120.9(2) . . ?
C7 C2 C1 119.9(2) . . ?
C4 C3 C2 120.8(2) . . ?
C3 C4 C5 120.4(2) . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 C8 120.4(2) . . ?
C6 C5 C8 120.7(2) . . ?
C7 C6 C5 120.6(2) . . ?
C6 C7 C2 120.2(2) . . ?
O4 C8 O3 125.1(2) . . ?
O4 C8 C5 117.3(2) . . ?
O3 C8 C5 117.5(2) . . ?
N1 C10 N2 109.7(2) . . ?
N1 C10 C9 124.9(2) . . ?
N2 C10 C9 125.4(2) . . ?
C12 C11 N1 109.6(2) . . ?
C11 C12 N2 106.2(2) . . ?
N3 C13 C14 122.7(2) . . ?
N3 C13 N2 117.3(2) . . ?
C14 C13 N2 120.0(2) . . ?
C15 C14 C13 115.4(3) . . ?
N4 C15 C14 122.7(2) . . ?
N4 C15 N5 116.5(2) . . ?
C14 C15 N5 120.8(2) . . ?
N4 C16 N3 126.3(3) . . ?
N6 C18 N5 109.8(2) . . ?
N6 C18 C17 124.7(2) . . ?
N5 C18 C17 125.3(2) . . ?
C20 C19 N6 109.5(2) . . ?
C19 C20 N5 106.3(2) . . ?
O7 C21 O8 125.2(2) . . ?
O7 C21 C22 117.9(2) . . ?
O8 C21 C22 116.9(2) . . ?
C27 C22 C23 119.3(2) . . ?
C27 C22 C21 120.1(2) . . ?
C23 C22 C21 120.6(2) . . ?
C24 C23 C22 120.3(2) . . ?
C23 C24 C25 120.4(2) . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 C28 121.4(2) . . ?
C24 C25 C28 119.4(2) . . ?
C27 C26 C25 120.4(2) . . ?
C22 C27 C26 120.5(2) . . ?
O6 C28 O5 124.9(2) . . ?
O6 C28 C25 117.5(2) . . ?
O5 C28 C25 117.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O8 2.0145(16) 2_655 ?
Co1 O5 2.0343(17) . ?
Co1 O4 2.0518(16) 2_546 ?
Co1 N6 2.0523(19) . ?
Co1 O1 2.0707(18) 1_554 ?
Co1 Co2 2.9276(4) 1_554 ?
Co2 O2 2.0206(17) . ?
Co2 O3 2.0221(17) 2_547 ?
Co2 N1 2.0477(19) . ?
Co2 O7 2.0569(17) 2_656 ?
Co2 O6 2.0679(19) 1_556 ?
O1 C1 1.247(3) . ?
O2 C1 1.266(3) . ?
O3 C8 1.256(3) . ?
O4 C8 1.252(3) . ?
O5 C28 1.263(3) . ?
O6 C28 1.248(3) . ?
O7 C21 1.246(3) . ?
O8 C21 1.268(3) . ?
N1 C10 1.307(3) . ?
N1 C11 1.386(3) . ?
N2 C10 1.369(3) . ?
N2 C12 1.370(3) . ?
N2 C13 1.415(3) . ?
N3 C13 1.306(3) . ?
N3 C16 1.326(3) . ?
N4 C15 1.311(3) . ?
N4 C16 1.317(3) . ?
N5 C18 1.365(3) . ?
N5 C20 1.381(3) . ?
N5 C15 1.419(3) . ?
N6 C18 1.311(3) . ?
N6 C19 1.376(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.374(3) . ?
C2 C7 1.387(3) . ?
C3 C4 1.373(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.384(3) . ?
C5 C8 1.499(3) . ?
C6 C7 1.375(4) . ?
C9 C10 1.471(4) . ?
C11 C12 1.340(4) . ?
C13 C14 1.388(3) . ?
C14 C15 1.381(3) . ?
C17 C18 1.482(3) . ?
C19 C20 1.342(3) . ?
C21 C22 1.494(3) . ?
C22 C27 1.379(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.377(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.381(3) . ?
C25 C28 1.493(3) . ?
C26 C27 1.380(3) . ?
