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#$Date: 2024-10-06 15:47:37 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572809.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_1572809
loop_
_publ_author_name
'Cheng, Fang-Ju'
'Wang, Kai-Min'
'Lee, Chia-Yi'
'Wang, Song-Wei'
'Thapa, Kedar Bahadur'
'Govindaraj, Manivannan'
'Chen, Jhy-Der'
_publ_section_title
;
 Influence of Metal Ions on the Structural Complexity of Mixed-Ligand
 Divalent Coordination Polymers
;
_journal_issue                   5
_journal_name_full               Chemistry
_journal_page_first              1020
_journal_page_last               1038
_journal_paper_doi               10.3390/chemistry6050059
_journal_volume                  6
_journal_year                    2024
_chemical_formula_sum            'C24 H32 Cd N4 O7'
_chemical_formula_weight         600.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 111.408(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7055(7)
_cell_length_b                   15.5586(6)
_cell_length_c                   8.7536(3)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.68
_cell_volume                     2498.60(16)
_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-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10494
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.716
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       Column
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0401
_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)+(0.0264P)²+0.0592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2259
_reflns_number_total             3091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            allcif.cif
_cod_data_source_block           6
_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/current/MDPI/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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572809
_shelx_shelxl_version_number     2019/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
Cd Cd 0.500000 0.85751(2) 0.750000 0.02823(11) Uani 1 2 d S T P . .
O1 O 0.81238(13) 1.07248(16) 0.7287(3) 0.0532(7) Uani 1 1 d . . . . .
O2 O 0.54180(12) 0.88846(14) 1.0452(3) 0.0384(6) Uani 1 1 d . . . . .
O3 O 0.54471(12) 0.75520(14) 0.9665(3) 0.0426(6) Uani 1 1 d . . . . .
O4 O 0.500000 1.0066(2) 0.750000 0.0477(10) Uani 1 2 d S T P . .
N1 N 0.61406(12) 0.85212(17) 0.7233(3) 0.0318(6) Uani 1 1 d . . . . .
N2 N 0.77849(14) 0.99260(19) 0.5000(3) 0.0418(7) Uani 1 1 d . . . . .
H2A H 0.792215 0.967951 0.428178 0.050 Uiso 1 1 calc R U . . .
C1 C 0.66037(19) 0.7878(2) 0.7800(5) 0.0493(10) Uani 1 1 d . . . . .
H1A H 0.648799 0.744651 0.839896 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7249(2) 0.7822(3) 0.7539(5) 0.0718(14) Uani 1 1 d . . . . .
H2B H 0.756650 0.736646 0.797142 0.086 Uiso 1 1 calc R U . . .
C3 C 0.74197(18) 0.8451(3) 0.6628(5) 0.0567(11) Uani 1 1 d . . . . .
H3A H 0.785423 0.842407 0.644011 0.068 Uiso 1 1 calc R U . . .
C4 C 0.69401(16) 0.9117(2) 0.6001(4) 0.0331(8) Uani 1 1 d . . . . .
C5 C 0.63117(15) 0.9122(2) 0.6349(4) 0.0317(7) Uani 1 1 d . . . . .
H5A H 0.598644 0.957394 0.594092 0.038 Uiso 1 1 calc R U . . .
C6 C 0.70437(17) 0.9809(2) 0.4905(4) 0.0467(9) Uani 1 1 d . . . . .
H6A H 0.674228 0.967376 0.377905 0.056 Uiso 1 1 calc R U . . .
H6B H 0.687045 1.034867 0.518199 0.056 Uiso 1 1 calc R U . . .
C7 C 0.82647(18) 1.0404(2) 0.6165(4) 0.0379(8) Uani 1 1 d . . . . .
C8 C 0.89977(16) 1.0531(2) 0.5984(4) 0.0429(9) Uani 1 1 d . . . . .
H8A H 0.908003 1.005841 0.534999 0.051 Uiso 1 1 calc R U . . .
H8B H 0.898112 1.105691 0.537485 0.051 Uiso 1 1 calc R U . . .
C9 C 0.96319(16) 1.0581(2) 0.7612(4) 0.0461(9) Uani 1 1 d . . . . .
H9A H 0.961156 1.009490 0.828700 0.069 Uiso 1 1 calc R U . . .
H9B H 0.958913 1.110158 0.818117 0.069 Uiso 1 1 calc R U . . .
C10 C 0.55265(15) 0.8096(2) 1.0773(4) 0.0314(7) Uani 1 1 d . . . . .
C11 C 0.57630(17) 0.7803(2) 1.2542(4) 0.0375(8) Uani 1 1 d . . . . .
H11A H 0.565590 0.825929 1.317417 0.045 Uiso 1 1 calc R U . . .
H11B H 0.628750 0.772468 1.296224 0.045 Uiso 1 1 calc R U . . .
C12 C 0.54152(19) 0.6978(2) 1.2842(4) 0.0512(10) Uani 1 1 d . . . . .
H12A H 0.558307 0.687680 1.401552 0.077 Uiso 1 1 calc R U . . .
H12B H 0.558405 0.650277 1.235664 0.077 Uiso 1 1 calc R U . . .
H4C H 0.4887(18) 1.037(2) 0.808(4) 0.042(10) Uiso 1 1 d . . . . .
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'
Cd Cd -0.8075 1.2024 '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
O4 Cd N1 92.05(7) . 2_656 ?
O4 Cd N1 92.05(7) . . ?
N1 Cd N1 175.90(13) 2_656 . ?
O4 Cd O3 131.89(5) . 2_656 ?
N1 Cd O3 88.03(8) 2_656 2_656 ?
N1 Cd O3 89.23(8) . 2_656 ?
O4 Cd O3 131.89(5) . . ?
N1 Cd O3 89.22(8) 2_656 . ?
N1 Cd O3 88.04(8) . . ?
O3 Cd O3 96.22(11) 2_656 . ?
O4 Cd O2 78.70(5) . . ?
N1 Cd O2 82.40(8) 2_656 . ?
N1 Cd O2 98.41(8) . . ?
O3 Cd O2 148.42(8) 2_656 . ?
O3 Cd O2 53.83(7) . . ?
O4 Cd O2 78.70(5) . 2_656 ?
N1 Cd O2 98.41(8) 2_656 2_656 ?
N1 Cd O2 82.40(8) . 2_656 ?
O3 Cd O2 53.83(7) 2_656 2_656 ?
O3 Cd O2 148.42(8) . 2_656 ?
O2 Cd O2 157.39(11) . 2_656 ?
C10 O2 Cd 90.44(18) . . ?
C10 O3 Cd 93.99(19) . . ?
Cd O4 H4C 127(2) . . ?
Cd O4 H4C 127(2) . 2_656 ?
H4C O4 H4C 107(5) . 2_656 ?
C1 N1 C5 117.5(3) . . ?
C1 N1 Cd 123.0(2) . . ?
C5 N1 Cd 119.17(19) . . ?
C7 N2 C6 122.2(3) . . ?
C7 N2 H2A 118.9 . . ?
C6 N2 H2A 118.9 . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2B 120.4 . . ?
C3 C2 H2B 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C6 124.1(3) . . ?
C5 C4 C6 118.6(3) . . ?
N1 C5 C4 124.2(3) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
N2 C6 C4 115.0(3) . . ?
N2 C6 H6A 108.5 . . ?
C4 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C4 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O1 C7 N2 122.5(3) . . ?
O1 C7 C8 122.3(3) . . ?
N2 C7 C8 115.3(3) . . ?
C9 C8 C7 113.3(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C9 111.9(3) . 2_756 ?
C8 C9 H9A 109.2 . . ?
C9 C9 H9A 109.2 2_756 . ?
C8 C9 H9B 109.2 . . ?
C9 C9 H9B 109.2 2_756 . ?
H9A C9 H9B 107.9 . . ?
O3 C10 O2 121.5(3) . . ?
O3 C10 C11 119.5(3) . . ?
O2 C10 C11 119.0(3) . . ?
C10 C11 C12 116.1(3) . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 C12 114.7(2) . 2_657 ?
C11 C12 H12A 108.6 . . ?
C12 C12 H12A 108.6 2_657 . ?
C11 C12 H12B 108.6 . . ?
C12 C12 H12B 108.6 2_657 . ?
H12A C12 H12B 107.6 . . ?
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
Cd O4 2.320(4) . ?
Cd N1 2.344(2) 2_656 ?
Cd N1 2.344(2) . ?
Cd O3 2.384(2) 2_656 ?
Cd O3 2.384(2) . ?
Cd O2 2.457(2) . ?
Cd O2 2.457(2) 2_656 ?
O1 C7 1.220(4) . ?
O2 C10 1.259(4) . ?
O3 C10 1.253(4) . ?
O4 H4C 0.78(3) . ?
O4 H4C 0.78(3) 2_656 ?
N1 C1 1.323(4) . ?
N1 C5 1.334(4) . ?
N2 C7 1.336(4) . ?
N2 C6 1.444(4) . ?
N2 H2A 0.8600 . ?
C1 C2 1.374(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(4) . ?
C4 C6 1.505(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.523(4) . ?
C8 C9 1.516(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.533(6) 2_756 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.515(4) . ?
C11 C12 1.522(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C12 1.524(7) 2_657 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
