A new Cd(ii)-based coordination polymer as a luminescent sensor and adsorbent for dichromate ions
Xia, Ying-Gui; Lan, Xue; Wang, Jun; Liu, Xiao-Hong; Muddassir, Mohd.; Srivastava, Devyani; Kushwaha, Aparna; Kumar, Abhinav; CrystEngComm 26 (2024) 2353–2360; doi:10.1039/D4CE00256C

data_7248352
_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 \l/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/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              52524
_olex2_submission_special_instructions 'No special instructions were received'