#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:34:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248352.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_7248352
loop_
_publ_author_name
'Xia, Ying-Gui'
'Lan, Xue'
'Wang, Jun'
'Liu, Xiao-Hong'
'Muddassir, Mohd.'
'Srivastava, Devyani'
'Kushwaha, Aparna'
'Kumar, Abhinav'
_publ_section_title
;
 A new Cd(ii)-based coordination polymer as a luminescent sensor and
 adsorbent for dichromate ions
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2353
_journal_page_last               2360
_journal_paper_doi               10.1039/D4CE00256C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C22 H22 Cd N10 O2, 2(N O3)'
_chemical_formula_sum            'C22 H22 Cd N12 O8'
_chemical_formula_weight         694.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2023-07-17 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.454(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5220(15)
_cell_length_b                   10.5289(15)
_cell_length_c                   13.8101(19)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.178
_cell_measurement_theta_min      2.462
_cell_volume                     1340.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.792
_diffrn_reflns_theta_min         2.349
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0708 before and 0.0295 after correction.
The Ratio of minimum to maximum transmission is 0.8778.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0371
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2245
_reflns_number_total             3115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00256c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7248352.cif.'
_cod_database_code               7248352
_shelx_shelxl_version_number     2018/3
_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   0.843
_shelx_estimated_absorpt_t_min   0.718
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.500000 0.500000 0.500000 0.03153(15) Uani 1 2 d S . P . .
O1 O 0.3856(3) 0.4669(3) 0.33294(19) 0.0423(7) Uani 1 1 d . . . . .
H1A H 0.405566 0.392682 0.315916 0.063 Uiso 1 1 d R U . . .
H1B H 0.421627 0.516382 0.296816 0.063 Uiso 1 1 d R U . . .
N1 N 0.5556(3) 0.2863(3) 0.5373(2) 0.0367(7) Uani 1 1 d . . . . .
N2 N 0.5836(3) 0.1032(3) 0.6185(2) 0.0321(6) Uani 1 1 d . . . . .
N3 N 0.5903(3) -0.2194(3) 0.7165(2) 0.0416(7) Uani 1 1 d . . . . .
N4 N 0.3869(3) -0.0813(3) 0.8823(2) 0.0339(6) Uani 1 1 d . . . . .
N5 N 0.2207(3) -0.0372(3) 0.9627(2) 0.0358(7) Uani 1 1 d . . . . .
C1 C 0.5079(4) 0.2134(3) 0.5991(3) 0.0378(8) Uani 1 1 d . . . . .
H1 H 0.431161 0.234677 0.626425 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6678(4) 0.2193(4) 0.5152(3) 0.0407(8) Uani 1 1 d . . . . .
H2 H 0.722853 0.247577 0.472487 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6870(4) 0.1079(4) 0.5634(3) 0.0410(8) Uani 1 1 d . . . . .
H3 H 0.755685 0.046155 0.560488 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5577(4) 0.0006(3) 0.6782(3) 0.0302(7) Uani 1 1 d . . . . .
C5 C 0.6103(4) -0.1184(3) 0.6640(3) 0.0355(8) Uani 1 1 d . . . . .
H5 H 0.661842 -0.128177 0.615453 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5154(4) -0.2046(3) 0.7857(3) 0.0384(8) Uani 1 1 d . . . . .
H6 H 0.498677 -0.275085 0.821911 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4622(3) -0.0884(3) 0.8051(3) 0.0322(7) Uani 1 1 d . . . . .
C8 C 0.4831(4) 0.0184(3) 0.7517(3) 0.0328(8) Uani 1 1 d . . . . .
H8 H 0.448954 0.097846 0.764421 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2666(4) -0.0144(3) 0.8818(3) 0.0341(8) Uani 1 1 d . . . . .
H9 H 0.221457 0.040903 0.831044 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4191(4) -0.1531(4) 0.9683(3) 0.0442(9) Uani 1 1 d . . . . .
H10 H 0.495720 -0.209793 0.988564 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3169(4) -0.1243(4) 1.0175(3) 0.0417(9) Uani 1 1 d . . . . .
H11 H 0.312071 -0.158121 1.078792 0.050 Uiso 1 1 calc R U . . .
O2 O 0.5512(4) 0.3625(4) 0.8068(3) 0.0871(12) Uani 1 1 d . . . . .
O3 O 0.4091(9) 0.4925(4) 0.8530(5) 0.118(2) Uani 1 1 d . . . . .
O4 O 0.3569(4) 0.2946(4) 0.8347(3) 0.0917(12) Uani 1 1 d . . . . .
N6 N 0.4393(4) 0.3840(4) 0.8338(3) 0.0581(10) Uani 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'
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
O1 Cd1 O1 180.0 . 3_666 ?
O1 Cd1 N1 84.33(10) . 3_666 ?
O1 Cd1 N1 95.67(10) 3_666 3_666 ?
O1 Cd1 N1 84.33(10) 3_666 . ?
O1 Cd1 N1 95.67(10) . . ?
N1 Cd1 N1 180.00(15) . 3_666 ?
N5 Cd1 O1 91.78(10) 2_556 3_666 ?
N5 Cd1 O1 88.22(11) 4_665 3_666 ?
N5 Cd1 O1 88.22(11) 2_556 . ?
N5 Cd1 O1 91.78(10) 4_665 . ?
N5 Cd1 N1 92.49(11) 4_665 . ?
N5 Cd1 N1 92.49(11) 2_556 3_666 ?
N5 Cd1 N1 87.51(11) 4_665 3_666 ?
N5 Cd1 N1 87.51(11) 2_556 . ?
N5 Cd1 N5 180.00(4) 4_665 2_556 ?
Cd1 O1 H1A 109.3 . . ?
Cd1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.4 . . ?
C1 N1 Cd1 127.7(2) . . ?
C1 N1 C2 105.0(3) . . ?
C2 N1 Cd1 126.1(2) . . ?
C1 N2 C3 106.0(3) . . ?
C1 N2 C4 127.3(3) . . ?
C3 N2 C4 126.6(3) . . ?
C5 N3 C6 118.2(3) . . ?
C9 N4 C7 127.6(3) . . ?
C9 N4 C10 107.4(3) . . ?
C10 N4 C7 124.8(3) . . ?
C9 N5 Cd1 131.9(3) . 2_546 ?
C9 N5 C11 105.7(3) . . ?
C11 N5 Cd1 120.3(2) . 2_546 ?
N1 C1 N2 112.1(3) . . ?
N1 C1 H1 123.9 . . ?
N2 C1 H1 123.9 . . ?
N1 C2 H2 124.6 . . ?
C3 C2 N1 110.9(3) . . ?
C3 C2 H2 124.6 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
C5 C4 N2 119.1(3) . . ?
C5 C4 C8 119.7(3) . . ?
C8 C4 N2 121.1(3) . . ?
N3 C5 C4 122.8(3) . . ?
N3 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N3 C6 H6 119.0 . . ?
N3 C6 C7 122.1(3) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 N4 118.0(3) . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 N4 121.4(3) . . ?
C4 C8 H8 121.7 . . ?
C7 C8 C4 116.6(3) . . ?
C7 C8 H8 121.7 . . ?
N4 C9 H9 124.4 . . ?
N5 C9 N4 111.3(3) . . ?
N5 C9 H9 124.4 . . ?
N4 C10 H10 127.0 . . ?
C11 C10 N4 106.1(3) . . ?
C11 C10 H10 127.0 . . ?
N5 C11 H11 125.2 . . ?
C10 C11 N5 109.6(3) . . ?
C10 C11 H11 125.2 . . ?
O3 N6 O2 120.3(6) . . ?
O3 N6 O4 121.9(6) . . ?
O4 N6 O2 117.7(5) . . ?
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
Cd1 O1 2.319(3) . ?
Cd1 O1 2.319(3) 3_666 ?
Cd1 N1 2.339(3) 3_666 ?
Cd1 N1 2.339(3) . ?
Cd1 N5 2.318(3) 2_556 ?
Cd1 N5 2.318(3) 4_665 ?
O1 H1A 0.8508 . ?
O1 H1B 0.8510 . ?
N1 C1 1.310(4) . ?
N1 C2 1.377(4) . ?
N2 C1 1.356(4) . ?
N2 C3 1.388(4) . ?
N2 C4 1.418(4) . ?
N3 C5 1.327(4) . ?
N3 C6 1.338(4) . ?
N4 C7 1.427(4) . ?
N4 C9 1.344(4) . ?
N4 C10 1.376(4) . ?
N5 C9 1.319(5) . ?
N5 C11 1.381(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.338(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 C8 1.389(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.376(5) . ?
C7 C8 1.386(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.353(5) . ?
C11 H11 0.9300 . ?
O2 N6 1.234(5) . ?
O3 N6 1.223(5) . ?
O4 N6 1.228(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 N2 -167.4(2) . . . . ?
Cd1 N1 C2 C3 167.9(3) . . . . ?
Cd1 N5 C9 N4 -163.3(2) 2_546 . . . ?
Cd1 N5 C11 C10 165.0(3) 2_546 . . . ?
N1 C2 C3 N2 -0.1(4) . . . . ?
N2 C4 C5 N3 -179.8(3) . . . . ?
N2 C4 C8 C7 179.3(3) . . . . ?
N3 C6 C7 N4 -178.3(3) . . . . ?
N3 C6 C7 C8 0.9(5) . . . . ?
N4 C7 C8 C4 -179.9(3) . . . . ?
N4 C10 C11 N5 0.8(4) . . . . ?
C1 N1 C2 C3 -0.2(4) . . . . ?
C1 N2 C3 C2 0.2(4) . . . . ?
C1 N2 C4 C5 158.4(4) . . . . ?
C1 N2 C4 C8 -22.9(5) . . . . ?
C2 N1 C1 N2 0.3(4) . . . . ?
C3 N2 C1 N1 -0.4(4) . . . . ?
C3 N2 C4 C5 -17.7(5) . . . . ?
C3 N2 C4 C8 161.1(3) . . . . ?
C4 N2 C1 N1 -177.1(3) . . . . ?
C4 N2 C3 C2 177.0(3) . . . . ?
C5 N3 C6 C7 -1.5(5) . . . . ?
C5 C4 C8 C7 -1.9(5) . . . . ?
C6 N3 C5 C4 0.3(5) . . . . ?
C6 C7 C8 C4 0.8(5) . . . . ?
C7 N4 C9 N5 175.4(3) . . . . ?
C7 N4 C10 C11 -175.7(3) . . . . ?
C8 C4 C5 N3 1.4(5) . . . . ?
C9 N4 C7 C6 -139.7(4) . . . . ?
C9 N4 C7 C8 41.0(5) . . . . ?
C9 N4 C10 C11 -1.0(4) . . . . ?
C9 N5 C11 C10 -0.2(4) . . . . ?
C10 N4 C7 C6 33.9(5) . . . . ?
C10 N4 C7 C8 -145.4(4) . . . . ?
C10 N4 C9 N5 0.9(4) . . . . ?
C11 N5 C9 N4 -0.4(4) . . . . ?
