#------------------------------------------------------------------------------
#$Date: 2021-07-08 07:39:05 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243168.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_7243168
loop_
_publ_author_name
Alamgir,
'Talha, Khalid'
'Wang, Ying-Jie'
'Ullah, Raza'
'Wang, Bin'
'Wang, Lu'
'Wu, Wei'
'Chen, Sha'
'Xie, Lin-Hua'
'Li, Jian-Rong'
_publ_section_title
;
 Construction of a mixed ligand MOF as “green catalyst” for
 the photocatalytic degradation of organic dye in aqueous media
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              23838
_journal_page_last               23845
_journal_paper_doi               10.1039/D1RA02994K
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C24 H26 N4 O7 Zn'
_chemical_formula_weight         547.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-10-13 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.289(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9904(6)
_cell_length_b                   6.0482(5)
_cell_length_c                   21.616(2)
_cell_measurement_reflns_used    6828
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.026
_cell_measurement_theta_min      4.171
_cell_volume                     1280.85(18)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6828
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.026
_diffrn_reflns_theta_max         65.026
_diffrn_reflns_theta_min         4.171
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0903P)²+1.0016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1541
_reflns_number_total             2187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra02994k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1280.86(18)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7243168
_shelx_shelxl_version_number     2018/1
_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, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.7608(5) 1.2492(10) 0.7530(2) 0.0323(12) Uani 1 1 d . U . . .
C2 C 0.8912(5) 1.3630(9) 0.7502(2) 0.0328(12) Uani 1 1 d . U . . .
C3 C 0.9295(5) 1.5767(9) 0.7502(3) 0.0401(13) Uani 1 1 d . U . . .
H3 H 0.873936 1.699946 0.750357 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5514(6) 1.0066(11) 0.6267(3) 0.0493(15) Uani 1 1 d . U . . .
H4 H 0.600839 1.137424 0.628141 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5504(7) 0.8602(12) 0.5767(3) 0.0605(18) Uani 1 1 d . U . . .
H5 H 0.599756 0.893406 0.545588 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4764(7) 0.6661(11) 0.5733(3) 0.0541(16) Uani 1 1 d . U . . .
C7 C 0.4070(6) 0.6260(10) 0.6205(3) 0.0499(15) Uani 1 1 d . U . . .
H7 H 0.355332 0.497747 0.619937 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4133(6) 0.7743(10) 0.6687(3) 0.0447(14) Uani 1 1 d . U . . .
H8 H 0.366351 0.741816 0.700767 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4659(7) 0.4991(14) 0.5205(3) 0.0672(19) Uani 1 1 d . U . . .
H9 H 0.402401 0.385884 0.519300 0.081 Uiso 1 1 calc R U . . .
C10 C 0.9581(11) 0.9205(16) 0.6125(4) 0.118(4) Uani 1 1 d . U . . .
H10A H 0.867104 0.948364 0.618763 0.176 Uiso 1 1 calc R U . . .
H10B H 0.958062 0.791899 0.586452 0.176 Uiso 1 1 calc R U . . .
H10C H 1.017317 0.895881 0.652574 0.176 Uiso 1 1 calc R U . . .
C11 C 0.9169(15) 1.291(2) 0.5699(5) 0.163(5) Uani 1 1 d . U . . .
H11A H 0.832823 1.257912 0.583202 0.244 Uiso 1 1 calc R U . . .
H11B H 0.958998 1.417159 0.592622 0.244 Uiso 1 1 calc R U . . .
H11C H 0.898581 1.321958 0.525510 0.244 Uiso 1 1 calc R U . . .
C12 C 1.1347(13) 1.117(3) 0.5668(6) 0.163(5) Uani 1 1 d . U . . .
H12 H 1.192048 1.005462 0.586235 0.195 Uiso 1 1 calc R U . . .
N1 N 0.4832(4) 0.9631(8) 0.67220(19) 0.0361(11) Uani 1 1 d . U . . .
N2 N 1.0056(10) 1.1071(14) 0.5823(3) 0.101(2) Uani 1 1 d . U . . .
O1 O 0.6553(3) 1.3669(6) 0.74782(17) 0.0375(9) Uani 1 1 d . U . . .
O2 O 0.7605(4) 1.0453(7) 0.7578(2) 0.0513(11) Uani 1 1 d . U . . .
O3 O 1.000000 1.2262(8) 0.750000 0.0328(12) Uani 1 2 d S TU P . .
O4 O 1.1869(10) 1.228(2) 0.5363(5) 0.250(7) Uani 1 1 d . U . . .
Zn1 Zn 0.500000 1.16352(16) 0.750000 0.0319(4) Uani 1 2 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O2 C1 O1 123.8(5) . . ?
O2 C1 C2 118.8(5) . . ?
O1 C1 C2 117.4(5) . . ?
C3 C2 O3 110.8(4) . . ?
C3 C2 C1 134.1(5) . . ?
O3 C2 C1 115.1(4) . . ?
C2 C3 C3 106.5(3) . 2_756 ?
C2 C3 H3 126.7 . . ?
C3 C3 H3 126.7 2_756 . ?
N1 C4 C5 121.4(6) . . ?
N1 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 117.2(6) . . ?
C7 C6 C9 118.4(6) . . ?
C5 C6 C9 124.4(6) . . ?
C6 C7 C8 120.0(6) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N1 C8 C7 123.4(6) . . ?
N1 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C9 C9 C6 125.2(11) 3_666 . ?
C9 C9 H9 117.4 3_666 . ?
C6 C9 H9 117.4 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 N2 135.7(17) . . ?
O4 C12 H12 112.1 . . ?
N2 C12 H12 112.1 . . ?
C4 N1 C8 117.9(5) . . ?
C4 N1 Zn1 121.2(4) . . ?
C8 N1 Zn1 120.6(4) . . ?
C12 N2 C11 119.7(11) . . ?
C12 N2 C10 123.2(12) . . ?
C11 N2 C10 117.1(10) . . ?
C1 O1 Zn1 106.9(3) . . ?
C2 O3 C2 105.5(5) . 2_756 ?
O1 Zn1 O1 103.5(2) 2_656 . ?
O1 Zn1 N1 116.48(16) 2_656 . ?
O1 Zn1 N1 106.55(16) . . ?
O1 Zn1 N1 106.55(16) 2_656 2_656 ?
O1 Zn1 N1 116.48(16) . 2_656 ?
N1 Zn1 N1 107.6(3) . 2_656 ?
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
C1 O2 1.237(7) . ?
C1 O1 1.258(6) . ?
C1 C2 1.486(7) . ?
C2 C3 1.348(7) . ?
C2 O3 1.367(6) . ?
C3 C3 1.409(10) 2_756 ?
C3 H3 0.9300 . ?
C4 N1 1.328(7) . ?
C4 C5 1.395(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.364(9) . ?
C6 C9 1.512(9) . ?
C7 C8 1.367(8) . ?
C7 H7 0.9300 . ?
C8 N1 1.333(7) . ?
C8 H8 0.9300 . ?
C9 C9 1.221(12) 3_666 ?
C9 H9 0.9300 . ?
C10 N2 1.431(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.414(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O4 1.136(13) . ?
C12 N2 1.396(14) . ?
C12 H12 0.9300 . ?
N1 Zn1 2.053(4) . ?
O1 Zn1 1.988(3) . ?
