#------------------------------------------------------------------------------
#$Date: 2022-11-30 01:35:34 +0200 (Wed, 30 Nov 2022) $
#$Revision: 279631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245924.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_7245924
loop_
_publ_author_name
'Zhang, Zhen-Wei'
'Hu, Hui'
'Wang, Ming-Zhen'
'Zhang, Qing'
'Zhou, Wen-Feng'
'Zhang, Yan-Kai'
'Yang, Xin-Yi'
'Liu, Xue-Ying'
'Zhang, Yong-Zheng'
'Geng, Longlong'
'Liu, Zhong-Min'
'Zhang, Da-Shuai'
'Zhuang, Shujuan'
'Wei, Rong-Min'
'Zhang, Xiuling'
_publ_section_title
;
 Acid-directed synthesis of three Cd-based metal--organic frameworks with
 luminescence and catalytic CO2 transformation properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01327D
_journal_year                    2022
_chemical_formula_moiety         '0.25(C92 H64 Cd4 N28 O20)'
_chemical_formula_sum            'C23 H16 Cd N7 O5'
_chemical_formula_weight         582.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-19 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.107(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7245(14)
_cell_length_b                   13.5981(19)
_cell_length_c                   19.076(3)
_cell_measurement_reflns_used    2975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.84
_cell_volume                     3201.2(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9419
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4620
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1661 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.6196.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellowish
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0759
_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)+(0.1270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2714
_reflns_number_total             3775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01327d2.cif
_cod_data_source_block           1
_cod_database_code               7245924
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C11, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: C7(0.5) H7(0.5) C8(0.5) H8(0.5) C11(0.5) H11(0.5) C16(0.5)
 H16(0.5) C17(0.5) H17(0.5) C9(0.5) H9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -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_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 0.5174(5) 0.4100(6) 0.0380(4) 0.0690(18) Uani 1 1 d . . . . .
C2 C 0.5342(5) 0.3170(6) 0.0755(4) 0.079(2) Uani 1 1 d . . . . .
H2 H 0.5570 0.3161 0.1257 0.095 Uiso 1 1 calc R . . . .
C3 C 0.5173(6) 0.2306(7) 0.0386(4) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.5282 0.1713 0.0636 0.104 Uiso 1 1 calc R . . . .
C4 C 0.5337(6) 0.5000 0.0752(5) 0.066(3) Uani 1 2 d S T P . .
C5 C 0.5631(8) 0.5000 0.1568(5) 0.068(2) Uani 1 2 d S T P . .
C6 C 0.5373(4) 0.7333(4) 0.2774(3) 0.0502(13) Uani 1 1 d . . . . .
H6 H 0.4651 0.7178 0.2571 0.060 Uiso 1 1 calc R . . . .
C7 C 0.6855(10) 0.7315(10) 0.3606(7) 0.063(3) Uiso 0.5 1 d . . . . .
H7 H 0.7393 0.7070 0.3986 0.075 Uiso 0.5 1 calc R . . . .
C8 C 0.6652(11) 0.8274(11) 0.3485(8) 0.069(3) Uiso 0.5 1 d . . . . .
H8 H 0.6983 0.8817 0.3743 0.083 Uiso 0.5 1 calc R . . . .
C10 C 0.1610(6) 1.0000 0.2054(5) 0.071(3) Uani 1 2 d S T P B .
H10 H 0.1709 1.0000 0.2553 0.085 Uiso 1 2 calc RS T P . .
C11 C 0.1938(11) 0.9549(11) 0.1067(8) 0.082(5) Uani 0.5 1 d . U . . .
H11 H 0.2289 0.9280 0.0737 0.098 Uiso 0.5 1 calc R . . A .
C12 C 0.5724(6) 1.0000 0.2766(6) 0.057(2) Uani 1 2 d S T P . .
H12 H 0.6457 1.0000 0.2996 0.069 Uiso 1 2 calc RS T P . .
C13 C 0.5168(4) 0.9127(4) 0.2591(4) 0.0611(17) Uani 1 1 d . . . . .
C14 C 0.4081(5) 0.9127(4) 0.2265(4) 0.0639(17) Uani 1 1 d . . . . .
H14 H 0.3702 0.8538 0.2167 0.077 Uiso 1 1 calc R . . . .
C15 C 0.3565(5) 1.0000 0.2086(5) 0.0514(19) Uani 1 2 d S T P . .
C16 C 0.7040(10) 0.7058(10) 0.2951(7) 0.061(3) Uiso 0.5 1 d . . . . .
H16 H 0.7684 0.6721 0.2976 0.074 Uiso 0.5 1 calc R . . . .
C17 C 0.6863(10) 0.8030(10) 0.2817(7) 0.066(3) Uiso 0.5 1 d . . . . .
H17 H 0.7368 0.8487 0.2742 0.079 Uiso 0.5 1 calc R . . . .
Cd1 Cd 0.59495(4) 0.5000 0.30542(3) 0.0467(2) Uani 1 2 d S T P . .
N1 N 0.6095(4) 0.6666(4) 0.3040(3) 0.0674(17) Uani 1 1 d . . . . .
N2 N 0.5736(4) 0.8229(5) 0.2814(5) 0.091(2) Uani 1 1 d . . . . .
N3 N 0.2420(5) 1.0000 0.1746(4) 0.0521(16) Uani 1 2 d S TU P B .
N4 N 0.0675(4) 1.0000 0.1620(4) 0.0497(15) Uani 1 2 d S T P . .
N5 N 0.7760(6) 0.5000 0.4277(5) 0.072(2) Uani 1 2 d S T P . .
O1 O 0.6592(4) 0.5000 0.1902(4) 0.0635(16) Uani 1 2 d S T P . .
O2 O 0.4853(6) 0.5000 0.1871(4) 0.110(3) Uani 1 2 d S T P . .
O3 O 0.7897(5) 0.5000 0.3669(5) 0.080(2) Uani 1 2 d S T P . .
O4 O 0.6798(5) 0.5000 0.4357(4) 0.082(2) Uani 1 2 d S T P . .
O5 O 0.8509(7) 0.5000 0.4808(5) 0.135(4) Uani 1 2 d S T P . .
C9 C 0.0895(9) 0.9597(9) 0.1013(7) 0.060(3) Uiso 0.5 1 d . . . B 3
H9 H 0.0368 0.9386 0.0613 0.072 Uiso 0.5 1 calc R . . B 3
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'
Cd Cd -0.8075 1.2024 '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
C1 C1 C2 118.8(5) 2_655 . ?
C4 C1 C1 119.4(5) . 2_655 ?
C4 C1 C2 121.8(7) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C3 120.2(5) . 2_655 ?
C2 C3 H3 119.9 . . ?
C3 C3 H3 119.9 2_655 . ?
C1 C4 C1 121.2(10) 6_565 . ?
C1 C4 C5 119.3(5) . . ?
C1 C4 C5 119.3(5) 6_565 . ?
O1 C5 C4 119.8(8) . . ?
O1 C5 O2 123.6(9) . . ?
O2 C5 C4 116.5(8) . . ?
N1 C6 H6 122.5 . . ?
N2 C6 H6 122.5 . . ?
N2 C6 N1 115.0(5) . . ?
C8 C7 H7 124.0 . . ?
C8 C7 N1 112.1(11) . . ?
N1 C7 H7 124.0 . . ?
C7 C8 H8 129.7 . . ?
C7 C8 N2 100.6(11) . . ?
N2 C8 H8 129.7 . . ?
N3 C10 H10 122.5 . . ?
N4 C10 H10 122.5 . . ?
N4 C10 N3 115.1(9) . . ?
N3 C11 H11 127.7 . . ?
C9 C11 H11 127.7 . . ?
C9 C11 N3 104.6(12) . . ?
C13 C12 H12 120.7 6_575 . ?
C13 C12 H12 120.7 . . ?
C13 C12 C13 118.7(7) 6_575 . ?
C12 C13 N2 118.1(5) . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 N2 121.0(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C14 121.7(7) . 6_575 ?
C14 C15 N3 119.0(3) . . ?
C14 C15 N3 119.0(3) 6_575 . ?
C17 C16 H16 126.5 . . ?
C17 C16 N1 107.1(11) . . ?
N1 C16 H16 126.5 . . ?
C16 C17 H17 126.3 . . ?
C16 C17 N2 107.5(11) . . ?
N2 C17 H17 126.3 . . ?
N1 Cd1 N1 170.2(3) . 6_565 ?
N1 Cd1 N4 94.85(14) 6_565 7_565 ?
N1 Cd1 N4 94.85(14) . 7_565 ?
N1 Cd1 O1 86.83(16) 6_565 . ?
N1 Cd1 O1 86.83(16) . . ?
N1 Cd1 O2 91.11(13) . . ?
N1 Cd1 O2 91.11(13) 6_565 . ?
N1 Cd1 O3 86.02(11) 6_565 . ?
N1 Cd1 O3 86.02(11) . . ?
N1 Cd1 O4 89.73(14) 6_565 . ?
N1 Cd1 O4 89.73(14) . . ?
N4 Cd1 O1 137.6(2) 7_565 . ?
N4 Cd1 O2 84.1(2) 7_565 . ?
N4 Cd1 O3 137.4(3) 7_565 . ?
N4 Cd1 O4 85.9(2) 7_565 . ?
O2 Cd1 O1 53.5(2) . . ?
O2 Cd1 O3 138.5(3) . . ?
O2 Cd1 O4 170.0(2) . . ?
O3 Cd1 O1 85.0(2) . . ?
O4 Cd1 O1 136.5(2) . . ?
O4 Cd1 O3 51.5(3) . . ?
C6 N1 C7 97.9(7) . . ?
C6 N1 C16 103.9(7) . . ?
C6 N1 Cd1 130.3(4) . . ?
C7 N1 Cd1 127.0(6) . . ?
C16 N1 C7 56.0(7) . . ?
C16 N1 Cd1 117.9(7) . . ?
C6 N2 C8 106.2(7) . . ?
C6 N2 C13 129.6(5) . . ?
C6 N2 C17 99.3(7) . . ?
C13 N2 C8 116.6(8) . . ?
C13 N2 C17 125.8(7) . . ?
C17 N2 C8 56.5(8) . . ?
C10 N3 C11 101.3(8) . . ?
C10 N3 C11 101.3(8) . 6_575 ?
C10 N3 C15 128.3(8) . . ?
C11 N3 C11 50.8(13) . 6_575 ?
C11 N3 C15 124.7(8) 6_575 . ?
C11 N3 C15 124.7(8) . . ?
C10 N4 Cd1 125.7(6) . 7_565 ?
C10 N4 C9 101.4(7) . 6_575 ?
C10 N4 C9 101.4(7) . . ?
C9 N4 Cd1 127.6(6) 6_575 7_565 ?
C9 N4 Cd1 127.6(6) . 7_565 ?
C9 N4 C9 47.1(10) . 6_575 ?
O3 N5 O4 118.8(7) . . ?
O5 N5 O3 122.2(10) . . ?
O5 N5 O4 119.0(10) . . ?
C5 O1 Cd1 87.6(5) . . ?
C5 O2 Cd1 95.2(6) . . ?
N5 O3 Cd1 95.3(5) . . ?
N5 O4 Cd1 94.4(6) . . ?
C11 C9 C11 44.5(13) . 6_575 ?
C11 C9 N4 111.5(11) . . ?
C11 C9 H9 124.3 . . ?
C11 C9 H9 129.7 6_575 . ?
N4 C9 C11 89.6(9) . 6_575 ?
N4 C9 H9 124.3 . . ?
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 C1 1.410(14) 2_655 ?
C1 C2 1.443(11) . ?
C1 C4 1.405(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(11) . ?
C3 C3 1.430(16) 2_655 ?
C3 H3 0.9300 . ?
C4 C1 1.404(9) 6_565 ?
C4 C5 1.509(13) . ?
C5 O1 1.234(10) . ?
C5 O2 1.262(12) . ?
C6 H6 0.9300 . ?
C6 N1 1.302(7) . ?
C6 N2 1.299(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.338(19) . ?
C7 N1 1.540(14) . ?
C8 H8 0.9300 . ?
C8 N2 1.507(15) . ?
C10 H10 0.9300 . ?
C10 N3 1.305(11) . ?
C10 N4 1.273(10) . ?
C11 H11 0.9300 . ?
C11 N3 1.430(15) . ?
C11 C9 1.308(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(7) . ?
C12 C13 1.380(7) 6_575 ?
C13 C14 1.372(8) . ?
C13 N2 1.430(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(7) . ?
C15 C14 1.359(7) 6_575 ?
C15 N3 1.444(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.354(18) . ?
C16 N1 1.363(13) . ?
C17 H17 0.9300 . ?
C17 N2 1.457(13) . ?
Cd1 N1 2.274(6) 6_565 ?
Cd1 N1 2.274(6) . ?
Cd1 N4 2.299(6) 7_565 ?
Cd1 O1 2.525(7) . ?
Cd1 O2 2.347(8) . ?
Cd1 O3 2.470(7) . ?
Cd1 O4 2.457(7) . ?
N3 C11 1.430(15) 6_575 ?
N4 Cd1 2.299(6) 7_565 ?
N4 C9 1.371(14) . ?
N4 C9 1.371(14) 6_575 ?
N5 O3 1.215(11) . ?
N5 O4 1.270(11) . ?
N5 O5 1.209(10) . ?
C9 C11 1.748(17) 6_575 ?
C9 H9 0.9300 . ?
