#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:20:59 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245962.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_7245962
loop_
_publ_author_name
'Chen, Di-Ming'
'Zhang, Xue-Jing'
_publ_section_title
;
 Enhancing the stability of metal--organic framework via ligand
 modification: scalable synthesis and high selectivity of CO2 sorption
 property
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              467
_journal_page_last               472
_journal_paper_doi               10.1039/D2CE01496C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C20 H17 Cu2 N6 O5, N0.5 O1.5'
_chemical_formula_sum            'C20 H17 Cu2 N6.5 O6.5'
_chemical_formula_weight         579.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_Hall           '-P 2ab 2b'
_space_group_name_H-M_alt        'P b a n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-09-14 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7089(4)
_cell_length_b                   26.6171(6)
_cell_length_c                   15.8127(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5769.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14857
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.517
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+14.2690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                4369
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce01496c2.cif
_cod_data_source_block           p110729c
_cod_depositor_comments
'Adding full bibliography for 7245961--7245963.cif.'
_cod_original_sg_symbol_H-M      'P b a n'
_cod_original_formula_sum        'C20 H17 Cu2 N6.50 O6.50'
_cod_database_code               7245962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1-H1
 0.84 with sigma of 0.01
3. Rigid bond restraints
 O7, N1, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C33(H33B,H33A), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C28(H28), C32(H32), C30(H30), C31(H31), C21(H21), C22(H22),
 C24(H24), C26(H26), C13(H13), C14(H14), C15(H15)
;
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x, -y+1/2, -z'
4 '-x+1/2, y, -z'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x, y-1/2, z'
8 'x-1/2, -y, z'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.59684(4) 0.018802(19) 0.33738(3) 0.03284(19) Uani 1 d . . 1 . . .
Cu2 Cu 0.54975(4) 0.045185(19) 0.54407(3) 0.0333(2) Uani 1 d . . 1 . . .
O1 O 0.5937(3) 0.00067(12) 0.45596(18) 0.0328(7) Uani 1 d . . 1 D . .
O3 O 0.6028(3) -0.05152(11) 0.2993(2) 0.0396(8) Uani 1 d . . 1 . . .
N15 N 0.6017(3) 0.03596(14) 0.2137(2) 0.0327(8) Uani 1 d . . 1 . . .
C27 C 0.6244(3) 0.01306(16) -0.0089(3) 0.0309(9) Uani 1 d . . 1 . . .
N8 N 0.5400(3) 0.09857(15) 0.4564(2) 0.0404(10) Uani 1 d . . 1 . . .
C25 C 0.6020(4) 0.00602(18) 0.1484(3) 0.0352(10) Uani 1 d . . 1 . . .
H25 H 0.5945 -0.0287 0.1516 0.042 Uiso 1 calc . . 1 R . .
C28 C 0.6427(4) 0.02909(18) -0.1562(3) 0.0388(11) Uani 1 d . . 1 . . .
H28 H 0.6463 0.0520 -0.2005 0.047 Uiso 1 calc . . 1 R . .
C29 C 0.6522(3) -0.02161(17) -0.1733(3) 0.0335(10) Uani 1 d . . 1 . . .
N17 N 0.6145(3) 0.03141(14) 0.0762(2) 0.0335(8) Uani 1 d . . 1 . . .
N13 N 0.5642(3) 0.09036(14) 0.3737(2) 0.0386(9) Uani 1 d . . 1 . . .
O34 O 0.5790(3) -0.00168(12) 0.63422(19) 0.0366(7) Uani 1 d . . 1 . . .
C32 C 0.6281(4) 0.04657(17) -0.0746(3) 0.0373(11) Uani 1 d . . 1 . . .
H32 H 0.6208 0.0808 -0.0645 0.045 Uiso 1 calc . . 1 R . .
C33 C 0.6710(4) -0.04199(17) -0.2607(3) 0.0369(11) Uani 1 d . . 1 . . .
H33B H 0.7358 -0.0565 -0.2622 0.044 Uiso 1 calc . . 1 R . .
H33A H 0.6246 -0.0687 -0.2721 0.044 Uiso 1 calc . . 1 R . .
N14 N 0.5161(3) 0.16770(14) 0.3880(3) 0.0425(10) Uani 1 d . . 1 . . .
C30 C 0.6433(4) -0.05429(18) -0.1060(3) 0.0402(11) Uani 1 d . . 1 . . .
H30 H 0.6468 -0.0887 -0.1161 0.048 Uiso 1 calc . . 1 R . .
C31 C 0.6293(4) -0.03759(18) -0.0241(3) 0.0442(12) Uani 1 d . . 1 . . .
H31 H 0.6234 -0.0604 0.0202 0.053 Uiso 1 calc . . 1 R . .
C21 C 0.5489(4) 0.13218(17) 0.3341(3) 0.0452(13) Uani 1 d . . 1 . . .
H21 H 0.5591 0.1371 0.2765 0.054 Uiso 1 calc . . 1 R . .
C22 C 0.5113(4) 0.14497(17) 0.4637(3) 0.0443(12) Uani 1 d . . 1 . . .
H22 H 0.4908 0.1601 0.5137 0.053 Uiso 1 calc . . 1 R . .
C24 C 0.4025(6) 0.2365(2) 0.3907(6) 0.086(2) Uani 1 d . . 1 . U .
H24 H 0.3622 0.2184 0.4269 0.103 Uiso 1 calc . . 1 R . .
C23 C 0.4884(4) 0.21813(18) 0.3650(3) 0.0467(12) Uani 1 d . . 1 . U .
C26 C 0.6300(6) 0.0797(2) 0.1030(3) 0.0661(19) Uani 1 d . . 1 . . .
H26 H 0.6440 0.1064 0.0670 0.079 Uiso 1 calc . . 1 R . .
N16 N 0.6227(5) 0.08366(17) 0.1845(3) 0.0630(15) Uani 1 d . . 1 . . .
C9 C 0.4312(6) 0.3120(2) 0.3093(4) 0.0637(18) Uani 1 d . . 1 . U .
C13 C 0.3751(6) 0.2852(3) 0.3605(7) 0.095(3) Uani 1 d . . 1 . U .
H13 H 0.3155 0.2985 0.3774 0.114 Uiso 1 calc . . 1 R . .
C14 C 0.5476(6) 0.2462(3) 0.3182(5) 0.080(2) Uani 1 d . . 1 . U .
H14 H 0.6094 0.2343 0.3041 0.096 Uiso 1 calc . . 1 R . .
C15 C 0.5177(7) 0.2928(3) 0.2902(6) 0.090(2) Uani 1 d . . 1 . U .
H15 H 0.5599 0.3115 0.2567 0.108 Uiso 1 calc . . 1 R . .
O5 O 0.5015(3) 0.09724(11) 0.6231(2) 0.0434(8) Uani 1 d . . 1 . . .
C6 C 0.5644(4) -0.09191(18) 0.3224(3) 0.0446(13) Uani 1 d . . 1 . . .
N1 N 0.2500 0.1068(2) 0.5000 0.0583(18) Uani 1 d . . 2 S TU P
C2 C 0.6013(7) -0.1376(2) 0.2763(5) 0.098(3) Uani 1 d . . 1 . . .
H2A H 0.5812 -0.1351 0.2176 0.118 Uiso 1 calc . . 1 R . .
H2B H 0.6720 -0.1368 0.2772 0.118 Uiso 1 calc . . 1 R . .
O6 O 0.2500 0.0632(2) 0.5000 0.093(3) Uani 1 d . . 2 S TU P
O7 O 0.2949(9) 0.1281(4) 0.4528(9) 0.268(8) Uani 1 d . . 1 . U .
H1 H 0.638(3) -0.0169(19) 0.478(4) 0.061(19) Uiso 1 d . . 1 D . .
O0AA O 0.7695(3) 0.02641(12) 0.34561(19) 0.0382(8) Uani 1 d . . 1 . . .
C1AA C 0.6631(4) -0.00301(17) 0.6706(3) 0.0344(10) Uani 1 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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 93.44(13) . . ?
O1 Cu1 N15 178.57(15) . . ?
O1 Cu1 N13 87.44(14) . . ?
O1 Cu1 O0AA 89.45(13) . . ?
O3 Cu1 N15 85.24(14) . . ?
O3 Cu1 N13 169.67(17) . . ?
O3 Cu1 O0AA 93.22(13) . . ?
N15 Cu1 N13 93.95(15) . . ?
N15 Cu1 O0AA 90.07(13) . . ?
N13 Cu1 O0AA 97.08(15) . . ?
O1 Cu2 O1 86.62(13) . 5_656 ?
O1 Cu2 N8 87.50(14) . . ?
O1 Cu2 O34 94.10(13) . . ?
O1 Cu2 O5 172.71(13) . . ?
N8 Cu2 O1 108.63(15) . 5_656 ?
O34 Cu2 O1 80.58(13) . 5_656 ?
O34 Cu2 N8 170.74(17) . . ?
O34 Cu2 O5 93.18(14) . . ?
O5 Cu2 O1 94.91(13) . 5_656 ?
O5 Cu2 N8 85.26(15) . . ?
Cu1 O1 Cu2 98.63(14) . 5_656 ?
Cu2 O1 Cu1 123.66(17) . . ?
Cu2 O1 Cu2 93.38(13) . 5_656 ?
C6 O3 Cu1 135.3(3) . . ?
C25 N15 Cu1 129.2(3) . . ?
C25 N15 N16 107.2(4) . . ?
N16 N15 Cu1 122.8(3) . . ?
C32 C27 N17 119.5(4) . . ?
C31 C27 N17 120.2(4) . . ?
C31 C27 C32 120.3(4) . . ?
N13 N8 Cu2 122.4(3) . . ?
C22 N8 Cu2 129.5(3) . . ?
C22 N8 N13 108.1(4) . . ?
N15 C25 N17 111.6(4) . . ?
C29 C28 C32 121.6(4) . . ?
C28 C29 C33 123.2(4) . . ?
C30 C29 C28 117.1(4) . . ?
C30 C29 C33 119.7(4) . . ?
C25 N17 C27 129.7(4) . . ?
C25 N17 C26 103.4(4) . . ?
C26 N17 C27 126.4(4) . . ?
N8 N13 Cu1 118.1(3) . . ?
C21 N13 Cu1 134.7(3) . . ?
C21 N13 N8 106.6(4) . . ?
C1AA O34 Cu2 122.1(3) . . ?
C27 C32 C28 119.5(4) . . ?
C1AA C33 C29 113.7(4) 1_554 . ?
C21 N14 C23 125.5(4) . . ?
C22 N14 C21 105.3(4) . . ?
C22 N14 C23 129.1(4) . . ?
C31 C30 C29 122.2(4) . . ?
C27 C31 C30 119.2(4) . . ?
N13 C21 N14 110.5(4) . . ?
N8 C22 N14 109.5(4) . . ?
C23 C24 C13 117.4(7) . . ?
C24 C23 N14 119.8(6) . . ?
C14 C23 N14 120.2(6) . . ?
C14 C23 C24 120.1(6) . . ?
N16 C26 N17 111.8(5) . . ?
C26 N16 N15 105.9(4) . . ?
C13 C9 C15 116.7(6) . . ?
C13 C9 C2 121.4(8) . 7_665 ?
C15 C9 C2 121.9(8) . 7_665 ?
C9 C13 C24 122.7(8) . . ?
C23 C14 C15 120.1(8) . . ?
C9 C15 C14 122.7(8) . . ?
C6 O5 Cu2 126.4(3) 5_656 . ?
O3 C6 O5 126.8(4) . 5_656 ?
O3 C6 C2 114.3(4) . . ?
O5 C6 C2 118.8(4) 5_656 . ?
O7 N1 O6 120.4(7) 4_556 . ?
O7 N1 O6 120.4(7) . . ?
O7 N1 O7 119.2(15) . 4_556 ?
C9 C2 C6 116.9(5) 7_655 . ?
C1AA O0AA Cu1 132.7(3) 4_656 . ?
O34 C1AA C33 113.9(4) . 1_556 ?
O0AA C1AA O34 123.9(4) 4_656 . ?
O0AA C1AA C33 122.1(4) 4_656 1_556 ?
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
Cu1 O1 1.937(3) . ?
Cu1 O3 1.968(3) . ?
Cu1 N15 2.009(4) . ?
Cu1 N13 2.039(4) . ?
Cu1 O0AA 2.379(4) . ?
Cu2 O1 1.925(3) . ?
Cu2 O1 2.315(3) 5_656 ?
Cu2 N8 1.989(4) . ?
Cu2 O34 1.936(3) . ?
Cu2 O5 1.979(3) . ?
O1 Cu2 2.315(3) 5_656 ?
O3 C6 1.252(6) . ?
N15 C25 1.305(6) . ?
N15 N16 1.382(6) . ?
C27 N17 1.438(6) . ?
C27 C32 1.370(6) . ?
C27 C31 1.371(7) . ?
N8 N13 1.368(5) . ?
N8 C22 1.301(6) . ?
C25 N17 1.337(6) . ?
C28 C29 1.382(6) . ?
C28 C32 1.387(6) . ?
C29 C33 1.506(6) . ?
C29 C30 1.380(6) . ?
N17 C26 1.369(7) . ?
N13 C21 1.294(6) . ?
O34 C1AA 1.288(6) . ?
C33 C1AA 1.507(6) 1_554 ?
N14 C21 1.350(6) . ?
N14 C22 1.344(6) . ?
N14 C23 1.441(6) . ?
C30 C31 1.383(7) . ?
C24 C23 1.339(9) . ?
C24 C13 1.430(10) . ?
C23 C14 1.329(9) . ?
C26 N16 1.298(7) . ?
C9 C13 1.325(12) . ?
C9 C15 1.327(11) . ?
C9 C2 1.505(8) 7_665 ?
C14 C15 1.380(10) . ?
O5 C6 1.257(6) 5_656 ?
C6 O5 1.257(6) 5_656 ?
C6 C2 1.506(7) . ?
N1 O6 1.161(8) . ?
N1 O7 1.122(9) 4_556 ?
N1 O7 1.122(9) . ?
C2 C9 1.505(8) 7_655 ?
O0AA C1AA 1.238(6) 4_656 ?
C1AA C33 1.507(6) 1_556 ?
C1AA O0AA 1.238(6) 4_656 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.050 0.250 0.017 962 194 ' '
2 0.029 0.750 0.004 962 193 ' '
