#------------------------------------------------------------------------------
#$Date: 2022-08-02 01:35:35 +0300 (Tue, 02 Aug 2022) $
#$Revision: 277028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245232.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_7245232
loop_
_publ_author_name
'Zhang, Xiao-Sa'
'Liu, Yan'
'Liu, Yu'
'Xiao, Lin-Jiu'
'Cui, Jia-Liang'
'Xiang, Hong'
'Luan, Jian'
'Li, Wen-Ze'
_publ_section_title
;
 A series of bis-pyridyl-bis-amide-modulated metal--organic frameworks:
 formation, transformation and selectivity for the efficient detection of
 multiple analytes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00915C
_journal_year                    2022
_chemical_formula_sum            'C26 H20 N4 O7 Zn'
_chemical_formula_weight         565.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-05-29 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                97.585(4)
_cell_angle_beta                 101.921(4)
_cell_angle_gamma                94.309(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9323(17)
_cell_length_b                   11.895(3)
_cell_length_c                   12.694(3)
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      1.66
_cell_volume                     1155.2(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6258
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.467
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0568
_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)+(0.0607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2609
_reflns_number_total             4243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00915c2.cif
_cod_data_source_block           MOF_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1155.1(5)
_cod_database_code               7245232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.08602(8) 0.17706(5) 0.76646(5) 0.0326(2) Uani 1 1 d . . .
O1 O -0.1034(5) 0.2690(3) 0.6463(3) 0.0353(9) Uani 1 1 d . . .
N1 N 0.0772(5) 0.0722(3) 0.7015(3) 0.0298(10) Uani 1 1 d . . .
C1 C 0.0922(7) -0.0342(4) 0.7238(4) 0.0349(13) Uani 1 1 d . . .
H1A H 0.0454 -0.0568 0.7801 0.042 Uiso 1 1 calc R . .
O1W O -0.5409(4) 0.3141(3) 0.7102(3) 0.0428(10) Uani 1 1 d . . .
H1WA H -0.4745 0.2692 0.7404 0.051 Uiso 1 1 d R . .
H1WB H -0.4826 0.3544 0.6770 0.051 Uiso 1 1 d R . .
O2 O -0.2256(5) 0.4208(3) 0.7079(3) 0.0377(9) Uani 1 1 d . . .
N2 N 0.0740(5) 0.3013(4) 0.8884(3) 0.0347(11) Uani 1 1 d . . .
C2 C 0.1738(7) -0.1113(5) 0.6668(5) 0.0416(15) Uani 1 1 d . . .
H2A H 0.1830 -0.1842 0.6850 0.050 Uiso 1 1 calc R . .
O3 O -0.3256(5) 0.1711(3) 0.8164(3) 0.0425(10) Uani 1 1 d . . .
C3 C 0.2416(7) -0.0795(4) 0.5828(4) 0.0360(13) Uani 1 1 d . . .
H3A H 0.2926 -0.1317 0.5414 0.043 Uiso 1 1 calc R . .
N3 N 0.3556(5) 0.1780(4) 0.4775(3) 0.0337(11) Uani 1 1 d . . .
H3B H 0.3517 0.2180 0.5383 0.040 Uiso 1 1 calc R . .
N4 N 0.6064(5) 0.4462(3) 0.1998(3) 0.0327(11) Uani 1 1 d . . .
H4A H 0.6060 0.5179 0.2211 0.039 Uiso 1 1 calc R . .
O4 O -0.1295(5) 0.0627(3) 0.8795(3) 0.0464(11) Uani 1 1 d . . .
C4 C 0.2338(6) 0.0303(4) 0.5601(4) 0.0303(12) Uani 1 1 d . . .
O5 O 0.3086(5) -0.0043(3) 0.3881(3) 0.0418(10) Uani 1 1 d . . .
C5 C 0.1501(6) 0.1024(4) 0.6215(4) 0.0325(13) Uani 1 1 d . . .
H5A H 0.1438 0.1766 0.6065 0.039 Uiso 1 1 calc R . .
C6 C 0.3029(6) 0.0650(4) 0.4666(5) 0.0319(13) Uani 1 1 d . . .
O6 O 0.6645(7) 0.3215(4) 0.0652(4) 0.0910(19) Uani 1 1 d . . .
C7 C 0.4160(6) 0.2382(4) 0.4015(4) 0.0306(12) Uani 1 1 d . . .
C8 C 0.3914(7) 0.1983(4) 0.2911(4) 0.0371(14) Uani 1 1 d . . .
H8A H 0.3317 0.1268 0.2626 0.044 Uiso 1 1 calc R . .
C9 C 0.4553(7) 0.2644(4) 0.2232(4) 0.0354(13) Uani 1 1 d . . .
H9A H 0.4400 0.2361 0.1496 0.042 Uiso 1 1 calc R . .
C10 C 0.5411(6) 0.3713(4) 0.2629(4) 0.0309(12) Uani 1 1 d . . .
C11 C 0.5653(7) 0.4100(4) 0.3724(4) 0.0352(13) Uani 1 1 d . . .
H11A H 0.6254 0.4814 0.4006 0.042 Uiso 1 1 calc R . .
C12 C 0.5024(7) 0.3453(4) 0.4415(4) 0.0340(13) Uani 1 1 d . . .
H12A H 0.5183 0.3740 0.5150 0.041 Uiso 1 1 calc R . .
C13 C 0.6688(7) 0.4184(5) 0.1107(5) 0.0443(15) Uani 1 1 d . . .
C14 C 0.2333(7) 0.4904(5) 1.0371(4) 0.0409(14) Uani 1 1 d . . .
H14A H 0.2829 0.5550 1.0866 0.049 Uiso 1 1 calc R . .
C15 C 0.1468(7) 0.4033(5) 1.0695(5) 0.0438(15) Uani 1 1 d . . .
H15A H 0.1409 0.4063 1.1423 0.053 Uiso 1 1 calc R . .
C16 C 0.0672(7) 0.3098(5) 0.9940(5) 0.0411(15) Uani 1 1 d . . .
H16A H 0.0071 0.2510 1.0171 0.049 Uiso 1 1 calc R . .
C17 C 0.1668(7) 0.3865(4) 0.8587(4) 0.0358(13) Uani 1 1 d . . .
H17A H 0.1770 0.3802 0.7866 0.043 Uiso 1 1 calc R . .
C18 C 0.2474(7) 0.4825(4) 0.9292(4) 0.0329(13) Uani 1 1 d . . .
C19 C -0.1393(7) 0.3722(4) 0.6484(4) 0.0302(12) Uani 1 1 d . . .
C20 C -0.0635(6) 0.4389(4) 0.5729(4) 0.0275(12) Uani 1 1 d . . .
C21 C 0.0116(7) 0.3841(4) 0.4931(4) 0.0309(12) Uani 1 1 d . . .
H21A H 0.0183 0.3059 0.4878 0.037 Uiso 1 1 calc R . .
C22 C 0.0760(6) 0.4447(4) 0.4218(4) 0.0310(13) Uani 1 1 d . . .
H22A H 0.1282 0.4074 0.3699 0.046 Uiso 1 1 calc R . .
C23 C -0.2774(7) 0.0960(4) 0.8745(4) 0.0328(13) Uani 1 1 d . . .
C24 C -0.3924(7) 0.0476(4) 0.9401(4) 0.0303(12) Uani 1 1 d . . .
C25 C -0.5584(7) 0.0784(4) 0.9342(4) 0.0335(13) Uani 1 1 d . . .
H25A H -0.5987 0.1311 0.8894 0.040 Uiso 1 1 calc R . .
C26 C -0.6648(7) 0.0317(4) 0.9940(4) 0.0349(13) Uani 1 1 d . . .
H26A H -0.7757 0.0538 0.9900 0.052 Uiso 1 1 calc R . .
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'
Zn Zn 0.2839 1.4301 '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 Zn1 N1 92.13(14) . . ?
O1 Zn1 N2 96.71(15) . . ?
N1 Zn1 N2 106.92(16) . . ?
O1 Zn1 O3 108.23(14) . . ?
N1 Zn1 O3 141.64(15) . . ?
N2 Zn1 O3 102.65(15) . . ?
O1 Zn1 O4 166.55(16) . . ?
N1 Zn1 O4 92.40(14) . . ?
N2 Zn1 O4 94.07(16) . . ?
O3 Zn1 O4 61.33(13) . . ?
O1 Zn1 C23 138.33(17) . . ?
N1 Zn1 C23 118.44(16) . . ?
N2 Zn1 C23 100.03(16) . . ?
O3 Zn1 C23 30.73(15) . . ?
O4 Zn1 C23 30.60(15) . . ?
C19 O1 Zn1 127.3(3) . . ?
C1 N1 C5 116.9(4) . . ?
C1 N1 Zn1 122.2(3) . . ?
C5 N1 Zn1 120.1(3) . . ?
N1 C1 C2 122.7(4) . . ?
C16 N2 C17 117.1(5) . . ?
C16 N2 Zn1 122.6(4) . . ?
C17 N2 Zn1 119.4(4) . . ?
C3 C2 C1 119.2(5) . . ?
C23 O3 Zn1 90.0(3) . . ?
C2 C3 C4 119.6(5) . . ?
C6 N3 C7 128.2(4) . . ?
C13 N4 C10 127.4(5) . . ?
C23 O4 Zn1 88.3(3) . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C6 120.0(5) . . ?
C5 C4 C6 122.4(4) . . ?
N1 C5 C4 124.2(4) . . ?
O5 C6 N3 124.2(5) . . ?
O5 C6 C4 121.3(5) . . ?
N3 C6 C4 114.5(5) . . ?
C12 C7 C8 118.8(4) . . ?
C12 C7 N3 116.5(5) . . ?
C8 C7 N3 124.7(5) . . ?
C9 C8 C7 120.2(5) . . ?
C10 C9 C8 121.1(5) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 N4 116.5(5) . . ?
C9 C10 N4 125.2(5) . . ?
C10 C11 C12 121.5(5) . . ?
C7 C12 C11 120.1(5) . . ?
O6 C13 N4 124.2(5) . . ?
O6 C13 C18 121.0(5) . 2_666 ?
N4 C13 C18 114.8(5) . 2_666 ?
C15 C14 C18 119.5(6) . . ?
C14 C15 C16 119.7(5) . . ?
N2 C16 C15 122.2(5) . . ?
N2 C17 C18 123.7(5) . . ?
C17 C18 C14 117.7(5) . . ?
C17 C18 C13 121.6(5) . 2_666 ?
C14 C18 C13 120.4(5) . 2_666 ?
O2 C19 O1 125.7(4) . . ?
O2 C19 C20 118.7(4) . . ?
O1 C19 C20 115.6(4) . . ?
C22 C20 C21 119.0(4) 2_566 . ?
C22 C20 C19 120.3(4) 2_566 . ?
C21 C20 C19 120.7(4) . . ?
C22 C21 C20 120.6(4) . . ?
C21 C22 C20 120.4(4) . 2_566 ?
O4 C23 O3 120.3(4) . . ?
O4 C23 C24 118.9(5) . . ?
O3 C23 C24 120.8(5) . . ?
O4 C23 Zn1 61.1(2) . . ?
O3 C23 Zn1 59.2(2) . . ?
C24 C23 Zn1 179.7(4) . . ?
C26 C24 C25 119.0(4) 2_457 . ?
C26 C24 C23 119.9(5) 2_457 . ?
C25 C24 C23 121.0(5) . . ?
C26 C25 C24 120.5(5) . . ?
C25 C26 C24 120.4(5) . 2_457 ?
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
Zn1 O1 1.979(3) . ?
Zn1 N1 2.080(4) . ?
Zn1 N2 2.120(5) . ?
Zn1 O3 2.123(3) . ?
Zn1 O4 2.163(3) . ?
Zn1 C23 2.471(5) . ?
O1 C19 1.279(6) . ?
N1 C1 1.341(6) . ?
N1 C5 1.342(6) . ?
C1 C2 1.375(7) . ?
O2 C19 1.237(6) . ?
N2 C16 1.343(6) . ?
N2 C17 1.347(6) . ?
C2 C3 1.372(7) . ?
O3 C23 1.263(6) . ?
C3 C4 1.376(6) . ?
N3 C6 1.357(6) . ?
N3 C7 1.412(6) . ?
N4 C13 1.339(7) . ?
N4 C10 1.411(6) . ?
O4 C23 1.258(6) . ?
C4 C5 1.381(7) . ?
C4 C6 1.499(7) . ?
O5 C6 1.217(6) . ?
O6 C13 1.213(7) . ?
C7 C12 1.380(7) . ?
C7 C8 1.387(7) . ?
C8 C9 1.386(6) . ?
C9 C10 1.376(7) . ?
C10 C11 1.374(7) . ?
C11 C12 1.383(7) . ?
C13 C18 1.505(7) 2_666 ?
C14 C15 1.356(7) . ?
C14 C18 1.388(7) . ?
C15 C16 1.385(8) . ?
C17 C18 1.378(7) . ?
C18 C13 1.505(7) 2_666 ?
C19 C20 1.509(6) . ?
C20 C22 1.389(6) 2_566 ?
C20 C21 1.392(6) . ?
C21 C22 1.381(6) . ?
C22 C20 1.389(6) 2_566 ?
C23 C24 1.490(6) . ?
C24 C26 1.382(6) 2_457 ?
C24 C25 1.383(7) . ?
C25 C26 1.380(6) . ?
C26 C24 1.382(6) 2_457 ?
