#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:09:16 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716328.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_7716328
loop_
_publ_author_name
'Patel, Unnati'
'Parmar, Bhavesh'
'Singh, Manpreet'
'Dadhania, Abhishek'
'Suresh, Eringathodi'
_publ_section_title
;
 A mechanochemically synthesized Schiff-base engineered 2D mixed-linker
 MOF for CO₂ capture and cationic dye removal.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11165
_journal_page_last               11176
_journal_paper_doi               10.1039/d4dt00661e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C20 H14 Cd N4 O6'
_chemical_formula_weight         518.75
_chemical_name_common            CdlL1PHOH
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2023-02-10 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.788(10)
_cell_angle_beta                 92.695(11)
_cell_angle_gamma                104.240(10)
_cell_formula_units_Z            2
_cell_length_a                   9.259(3)
_cell_length_b                   10.309(4)
_cell_length_c                   12.640(4)
_cell_measurement_reflns_used    8998
_cell_measurement_temperature    158.(2)
_cell_measurement_theta_max      29.2110
_cell_measurement_theta_min      2.2851
_cell_volume                     1122.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      158.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28595
_diffrn_reflns_theta_full        29.83
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'MICRO FOCUS TUBE'
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0514
_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)+(0.0315P)²+2.9469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                4606
_reflns_number_total             6116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00661e2.cif
_cod_data_source_block           UP30_ADES-7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI SCAN' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716328.cif.
;
_cod_original_cell_volume        1122.9(6)
_cod_database_code               7716328
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd01 0.10875(4) -0.09204(3) 0.58671(3) 0.02886(10) Uani d . . . 1 . .
O O1 0.2490(4) 0.1291(3) 0.6554(3) 0.0445(8) Uani d . . . 1 . .
O O2 0.1034(4) 0.1694(4) 0.5325(3) 0.0579(11) Uani d . . . 1 . .
O O3 0.5302(4) 0.5802(4) 0.9033(3) 0.0510(9) Uani d . . . 1 . .
H H3C 0.514489 0.642759 0.955065 0.077 Uiso calc U . R 1 . .
O O4 0.2621(4) 0.8374(3) 0.7063(3) 0.0388(7) Uani d . . . 1 . .
O O5 0.0919(4) 0.6744(3) 0.5846(3) 0.0460(8) Uani d . . . 1 . .
O O6 0.3862(5) -0.2715(4) 0.0621(3) 0.0726(13) Uani d . . . 1 . .
N N1 0.2446(4) -0.1204(4) 0.4363(3) 0.0359(9) Uani d . . . 1 . .
N N2 0.5652(5) -0.0729(5) 0.1267(3) 0.0406(10) Uani d . . . 1 . .
N N3 0.6286(4) -0.0969(4) 0.0300(3) 0.0410(9) Uani d . . . 1 . .
N N4 0.9643(4) -0.0509(4) -0.2663(3) 0.0378(9) Uani d . . . 1 . .
C C1 0.1973(5) 0.2107(4) 0.6146(4) 0.0319(9) Uani d . . . 1 . .
C C2 0.2559(5) 0.3632(4) 0.6710(4) 0.0311(9) Uani d . . . 1 . .
C C3 0.3650(5) 0.4057(5) 0.7609(4) 0.0349(10) Uani d . . . 1 . .
C C4 0.4195(5) 0.5441(5) 0.8187(4) 0.0347(10) Uani d . . . 1 . .
C C5 0.3652(5) 0.6433(4) 0.7846(4) 0.0345(10) Uani d . . . 1 . .
C C6 0.2553(5) 0.6017(4) 0.6954(4) 0.0296(9) Uani d . . . 1 . .
C C7 0.2006(5) 0.4608(4) 0.6368(4) 0.0314(9) Uani d . . . 1 . .
C C8 0.1987(5) 0.7104(4) 0.6594(4) 0.0323(9) Uani d . . . 1 . .
C C9 0.2197(6) -0.2438(5) 0.3626(4) 0.0518(14) Uani d . . . 1 . .
H H9 0.154644 -0.32227 0.377563 0.062 Uiso calc U . R 1 . .
C C10 0.2840(6) -0.2630(5) 0.2657(4) 0.0506(14) Uani d . . . 1 . .
H H10 0.26264 -0.352551 0.21461 0.061 Uiso calc U . R 1 . .
C C11 0.3807(5) -0.1488(5) 0.2442(4) 0.0355(10) Uani d . . . 1 . .
C C12 0.4098(5) -0.0215(5) 0.3210(4) 0.0421(11) Uani d . . . 1 . .
H H12 0.477016 0.058279 0.309501 0.051 Uiso calc U . R 1 . .
C C13 0.3387(5) -0.0126(5) 0.4154(4) 0.0417(11) Uani d . . . 1 . .
H H13 0.358334 0.075642 0.46815 0.05 Uiso calc U . R 1 . .
C C14 0.4453(5) -0.1712(5) 0.1371(4) 0.0403(11) Uani d . . . 1 . .
C C15 0.7404(6) 0.0008(6) 0.0224(4) 0.0432(12) Uani d . . . 1 . .
H H15 0.774137 0.084522 0.080337 0.052 Uiso calc U . R 1 . .
C C16 0.8154(5) -0.0198(5) -0.0783(4) 0.0369(10) Uani d . . . 1 . .
C C17 0.7876(6) -0.1467(5) -0.1567(4) 0.0484(13) Uani d . . . 1 . .
H H17 0.717052 -0.226106 -0.147538 0.058 Uiso calc U . R 1 . .
C C18 0.8637(6) -0.1568(5) -0.2484(4) 0.0471(13) Uani d . . . 1 . .
H H18 0.842783 -0.244574 -0.301867 0.057 Uiso calc U . R 1 . .
C C19 0.9914(6) 0.0714(5) -0.1898(4) 0.0449(12) Uani d . . . 1 . .
H H19 1.063362 0.148831 -0.200649 0.054 Uiso calc U . R 1 . .
C C20 0.9204(6) 0.0907(5) -0.0963(4) 0.0450(12) Uani d . . . 1 . .
H H20 0.943566 0.17969 -0.044242 0.054 Uiso calc U . R 1 . .
H H3 0.402(5) 0.339(5) 0.784(4) 0.040(13) Uiso d . . . 1 . .
H H2C 0.615(6) 0.000(6) 0.180(5) 0.062(18) Uiso d . . . 1 . .
H H5 0.404(5) 0.745(5) 0.832(4) 0.048(14) Uiso d . . . 1 . .
H H7 0.113(5) 0.437(4) 0.579(3) 0.025(11) Uiso 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd01 O2 . 2_556 127.54(13) ?
O1 Cd01 N1 . . 90.67(13) ?
O2 Cd01 N1 2_556 . 88.40(15) ?
O1 Cd01 N4 . 1_456 87.58(13) ?
O2 Cd01 N4 2_556 1_456 89.46(15) ?
N1 Cd01 N4 . 1_456 175.60(14) ?
O1 Cd01 O5 . 1_545 143.82(12) ?
O2 Cd01 O5 2_556 1_545 88.61(13) ?
N1 Cd01 O5 . 1_545 88.86(13) ?
N4 Cd01 O5 1_456 1_545 94.94(13) ?
O1 Cd01 O4 . 1_545 89.28(12) ?
O2 Cd01 O4 2_556 1_545 142.73(13) ?
N1 Cd01 O4 . 1_545 97.77(13) ?
N4 Cd01 O4 1_456 1_545 86.26(13) ?
O5 Cd01 O4 1_545 1_545 55.03(11) ?
O1 Cd01 C8 . 1_545 116.70(13) ?
O2 Cd01 C8 2_556 1_545 115.73(14) ?
N1 Cd01 C8 . 1_545 92.84(13) ?
N4 Cd01 C8 1_456 1_545 91.56(13) ?
O5 Cd01 C8 1_545 1_545 27.33(12) ?
O4 Cd01 C8 1_545 1_545 27.73(12) ?
C1 O1 Cd01 . . 110.8(3) ?
C1 O2 Cd01 . 2_556 165.9(4) ?
C4 O3 H3C . . 109.5 ?
C8 O4 Cd01 . 1_565 91.0(3) ?
C8 O5 Cd01 . 1_565 92.3(3) ?
C13 N1 C9 . . 117.7(4) ?
C13 N1 Cd01 . . 121.3(3) ?
C9 N1 Cd01 . . 120.7(3) ?
C14 N2 N3 . . 117.7(4) ?
C14 N2 H2C . . 125.(4) ?
N3 N2 H2C . . 116.(4) ?
C15 N3 N2 . . 115.8(4) ?
C18 N4 C19 . . 116.8(4) ?
C18 N4 Cd01 . 1_654 119.4(3) ?
C19 N4 Cd01 . 1_654 123.2(3) ?
O2 C1 O1 . . 122.8(4) ?
O2 C1 C2 . . 120.5(4) ?
O1 C1 C2 . . 116.7(4) ?
C7 C2 C3 . . 120.0(4) ?
C7 C2 C1 . . 121.3(4) ?
C3 C2 C1 . . 118.7(4) ?
C4 C3 C2 . . 121.4(4) ?
C4 C3 H3 . . 119.(3) ?
C2 C3 H3 . . 120.(3) ?
O3 C4 C3 . . 118.9(4) ?
O3 C4 C5 . . 121.9(4) ?
C3 C4 C5 . . 119.1(4) ?
C6 C5 C4 . . 119.8(4) ?
C6 C5 H5 . . 122.(3) ?
C4 C5 H5 . . 118.(3) ?
C5 C6 C7 . . 120.8(4) ?
C5 C6 C8 . . 119.1(4) ?
C7 C6 C8 . . 120.1(4) ?
C2 C7 C6 . . 118.9(4) ?
C2 C7 H7 . . 124.(2) ?
C6 C7 H7 . . 116.(2) ?
O5 C8 O4 . . 121.5(4) ?
O5 C8 C6 . . 120.0(4) ?
O4 C8 C6 . . 118.4(4) ?
O5 C8 Cd01 . 1_565 60.3(2) ?
O4 C8 Cd01 . 1_565 61.3(2) ?
C6 C8 Cd01 . 1_565 176.8(3) ?
N1 C9 C10 . . 123.0(5) ?
N1 C9 H9 . . 118.5 ?
C10 C9 H9 . . 118.5 ?
C9 C10 C11 . . 118.7(5) ?
C9 C10 H10 . . 120.7 ?
C11 C10 H10 . . 120.7 ?
C12 C11 C10 . . 118.7(4) ?
C12 C11 C14 . . 123.5(4) ?
C10 C11 C14 . . 117.8(4) ?
C11 C12 C13 . . 118.3(4) ?
C11 C12 H12 . . 120.9 ?
C13 C12 H12 . . 120.9 ?
N1 C13 C12 . . 123.6(4) ?
N1 C13 H13 . . 118.2 ?
C12 C13 H13 . . 118.2 ?
O6 C14 N2 . . 122.1(5) ?
O6 C14 C11 . . 119.9(5) ?
N2 C14 C11 . . 117.9(4) ?
N3 C15 C16 . . 118.4(5) ?
N3 C15 H15 . . 120.8 ?
C16 C15 H15 . . 120.8 ?
C20 C16 C17 . . 117.3(4) ?
C20 C16 C15 . . 119.6(4) ?
C17 C16 C15 . . 123.1(4) ?
C18 C17 C16 . . 119.2(4) ?
C18 C17 H17 . . 120.4 ?
C16 C17 H17 . . 120.4 ?
N4 C18 C17 . . 123.7(5) ?
N4 C18 H18 . . 118.1 ?
C17 C18 H18 . . 118.1 ?
N4 C19 C20 . . 123.2(5) ?
N4 C19 H19 . . 118.4 ?
C20 C19 H19 . . 118.4 ?
C19 C20 C16 . . 119.7(5) ?
C19 C20 H20 . . 120.2 ?
C16 C20 H20 . . 120.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd01 O1 . 2.250(3) ?
Cd01 O2 2_556 2.258(4) ?
Cd01 N1 . 2.325(3) ?
Cd01 N4 1_456 2.352(4) ?
Cd01 O5 1_545 2.367(3) ?
Cd01 O4 1_545 2.387(3) ?
Cd01 C8 1_545 2.722(4) ?
O1 C1 . 1.265(5) ?
O2 C1 . 1.234(6) ?
O3 C4 . 1.356(5) ?
O3 H3C . 0.84 ?
O4 C8 . 1.266(5) ?
O5 C8 . 1.250(5) ?
O6 C14 . 1.200(6) ?
N1 C13 . 1.327(6) ?
N1 C9 . 1.329(6) ?
N2 C14 . 1.343(6) ?
N2 N3 . 1.373(5) ?
N2 H2C . 0.88(6) ?
N3 C15 . 1.281(6) ?
N4 C18 . 1.324(6) ?
N4 C19 . 1.337(6) ?
C1 C2 . 1.499(6) ?
C2 C7 . 1.384(6) ?
C2 C3 . 1.388(6) ?
C3 C4 . 1.379(6) ?
C3 H3 . 0.94(5) ?
C4 C5 . 1.394(6) ?
C5 C6 . 1.386(6) ?
C5 H5 . 1.03(5) ?
C6 C7 . 1.403(6) ?
C6 C8 . 1.504(6) ?
C7 H7 . 1.00(4) ?
C9 C10 . 1.377(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.389(7) ?
C10 H10 . 0.95 ?
C11 C12 . 1.374(6) ?
C11 C14 . 1.492(6) ?
C12 C13 . 1.383(6) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C15 C16 . 1.471(6) ?
C15 H15 . 0.95 ?
C16 C20 . 1.379(6) ?
C16 C17 . 1.382(7) ?
C17 C18 . 1.380(6) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.373(6) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
