#------------------------------------------------------------------------------
#$Date: 2022-08-02 01:35:35 +0300 (Tue, 02 Aug 2022) $
#$Revision: 277028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245233.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_7245233
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 H22 N4 O8 Zn'
_chemical_formula_weight         583.85
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C c c a :2'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6671(6)
_cell_length_b                   19.4948(6)
_cell_length_c                   15.5450(5)
_cell_measurement_reflns_used    20007
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.03
_cell_volume                     5354.0(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18962
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0289
_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)+(0.0457P)²+4.1703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                2815
_reflns_number_total             3365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00915c2.cif
_cod_data_source_block           MOF_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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_sg_symbol_H-M      'C c c a'
_cod_database_code               7245233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'x+1, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'-x, y+1/2, z-1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.7500 0.0000 0.204622(13) 0.02328(8) Uani 1 2 d S . .
O1 O 0.65303(7) 0.02826(7) 0.15464(8) 0.0424(3) Uani 1 1 d . . .
C1 C 0.72012(9) 0.09669(8) 0.34870(10) 0.0316(3) Uani 1 1 d . . .
H1A H 0.6701 0.0891 0.3326 0.038 Uiso 1 1 calc R . .
N1 N 0.77548(8) 0.07159(7) 0.29904(7) 0.0276(3) Uani 1 1 d . . .
O1W O 1.0000 0.2500 0.40310(14) 0.0758(7) Uani 1 2 d S . .
H1WA H 0.9675 0.2437 0.4426 0.091 Uiso 1 1 d R . .
O2 O 0.66968(8) -0.07452(8) 0.09929(9) 0.0573(4) Uani 1 1 d . . .
N2 N 0.78110(8) 0.17992(7) 0.59207(8) 0.0338(3) Uani 1 1 d . . .
H2B H 0.7446 0.1511 0.5861 0.041 Uiso 1 1 calc R . .
C2 C 0.73418(9) 0.13341(9) 0.42284(10) 0.0325(3) Uani 1 1 d . . .
H2A H 0.6944 0.1502 0.4558 0.039 Uiso 1 1 calc R . .
O2W O 1.0000 0.3427(2) 0.2500 0.1292(14) Uani 1 2 d S . .
H2WA H 0.9642 0.3136 0.2510 0.155 Uiso 1 1 d R . .
O3 O 0.88376(8) 0.22498(8) 0.52497(9) 0.0558(4) Uani 1 1 d . . .
C3 C 0.80849(9) 0.14490(8) 0.44742(9) 0.0292(3) Uani 1 1 d . . .
C4 C 0.86595(9) 0.12062(9) 0.39507(10) 0.0343(3) Uani 1 1 d . . .
H4A H 0.9164 0.1288 0.4089 0.041 Uiso 1 1 calc R . .
C5 C 0.84718(9) 0.08407(9) 0.32191(10) 0.0334(3) Uani 1 1 d . . .
H5A H 0.8859 0.0675 0.2872 0.040 Uiso 1 1 calc R . .
C6 C 0.82858(9) 0.18686(8) 0.52550(10) 0.0337(3) Uani 1 1 d . . .
C7 C 0.78509(9) 0.21563(8) 0.67172(9) 0.0305(3) Uani 1 1 d . . .
C8 C 0.71699(10) 0.23279(8) 0.71121(9) 0.0325(3) Uani 1 1 d . . .
H8A H 0.6714 0.2210 0.6853 0.039 Uiso 1 1 calc R . .
C9 C 0.85315(10) 0.23282(9) 0.71064(10) 0.0377(4) Uani 1 1 d . . .
H9A H 0.8987 0.2215 0.6843 0.045 Uiso 1 1 calc R . .
C10 C 0.63355(9) -0.02058(10) 0.10481(10) 0.0353(3) Uani 1 1 d . . .
C11 C 0.56352(9) -0.01006(9) 0.05157(10) 0.0313(3) Uani 1 1 d . . .
C12 C 0.52162(10) 0.04989(10) 0.05862(11) 0.0392(4) Uani 1 1 d . . .
H12A H 0.5359 0.0834 0.0980 0.047 Uiso 1 1 calc R . .
C13 C 0.45861(9) 0.05989(9) 0.00709(12) 0.0395(4) Uani 1 1 d . . .
H13A H 0.4309 0.1003 0.0118 0.059 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 O1 133.29(8) 2_655 . ?
O1 Zn1 N1 106.31(6) 2_655 2_655 ?
O1 Zn1 N1 106.26(5) . 2_655 ?
O1 Zn1 N1 106.26(5) 2_655 . ?
O1 Zn1 N1 106.32(6) . . ?
N1 Zn1 N1 89.95(7) 2_655 . ?
C10 O1 Zn1 105.48(10) . . ?
N1 C1 C2 122.68(14) . . ?
C5 N1 C1 118.17(13) . . ?
C5 N1 Zn1 121.04(11) . . ?
C1 N1 Zn1 119.69(11) . . ?
C6 N2 C7 126.33(14) . . ?
C1 C2 C3 119.01(14) . . ?
C4 C3 C2 118.51(13) . . ?
C4 C3 C6 119.12(14) . . ?
C2 C3 C6 122.23(14) . . ?
C5 C4 C3 118.94(14) . . ?
N1 C5 C4 122.64(14) . . ?
O3 C6 N2 124.37(15) . . ?
O3 C6 C3 120.75(14) . . ?
N2 C6 C3 114.86(14) . . ?
C9 C7 C8 119.93(14) . . ?
C9 C7 N2 122.75(15) . . ?
C8 C7 N2 117.31(14) . . ?
C8 C8 C7 120.15(9) 7_456 . ?
C7 C9 C9 119.91(9) . 7_456 ?
O2 C10 O1 122.65(15) . . ?
O2 C10 C11 120.28(16) . . ?
O1 C10 C11 117.07(15) . . ?
C12 C11 C13 119.39(14) . 9_655 ?
C12 C11 C10 120.72(15) . . ?
C13 C11 C10 119.87(15) 9_655 . ?
C13 C12 C11 120.11(16) . . ?
C12 C13 C11 120.50(16) . 9_655 ?
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 1.9601(11) 2_655 ?
Zn1 O1 1.9601(11) . ?
Zn1 N1 2.0747(12) 2_655 ?
Zn1 N1 2.0748(12) . ?
O1 C10 1.275(2) . ?
C1 N1 1.339(2) . ?
C1 C2 1.379(2) . ?
N1 C5 1.338(2) . ?
O2 C10 1.233(2) . ?
N2 C6 1.339(2) . ?
N2 C7 1.4222(18) . ?
C2 C3 1.386(2) . ?
O3 C6 1.226(2) . ?
C3 C4 1.385(2) . ?
C3 C6 1.506(2) . ?
C4 C5 1.382(2) . ?
C7 C9 1.387(2) . ?
C7 C8 1.392(2) . ?
C8 C8 1.380(3) 7_456 ?
C9 C9 1.395(3) 7_456 ?
C10 C11 1.503(2) . ?
C11 C12 1.388(2) . ?
C11 C13 1.389(2) 9_655 ?
C12 C13 1.385(2) . ?
C13 C11 1.389(2) 9_655 ?
