A family of Cd(II) coordination polymers constructed from 6-aminopicolinate and bipyridyl co-linkers: study of their growth in paper and photoluminescence sensing of Fe<sup>3+</sup> and Zn<sup>2+</sup> ions.
Pajuelo-Corral, Oier; Ortiz-Gómez, Inmaculada; García, Jose Angel; Rodríguez-Diéguez, Antonio; Vitórica-Yrezábal, Iñigo J; Salinas-Castillo, Alfonso; Seco, Jose M.; Cepeda, Javier; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12138–12151; doi:10.1039/d4dt00410h

data_7716490
_publ_section_title
;
 A family of Cd(II) coordination polymers constructed from
 6-aminopicolinate and bipyridyl co-linkers: study of their growth in
 paper and photoluminescence sensing of Fe<sup>3+</sup> and
 Zn<sup>2+</sup> ions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12138
_journal_page_last               12151
_journal_paper_doi               10.1039/d4dt00410h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H18 Cd N6 O4, H2 O'
_chemical_formula_sum            'C22 H20 Cd N6 O5'
_chemical_formula_weight         560.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4668(2)
_cell_length_b                   16.9471(2)
_cell_length_c                   8.26570(10)
_cell_measurement_reflns_used    8909
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      74.2250
_cell_measurement_theta_min      5.9250
_cell_volume                     2158.51(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -75.00  23.00   1.00    1.00    --  -42.13  77.00 -30.00   98
  2  \w    -70.00 -39.00   1.00    1.00    --  -42.13  57.00-120.00   31
  3  \w    -67.00  22.00   1.00    1.00    --  -42.13  38.00 120.00   89
  4  \w     32.00  68.00   1.00    1.00    --  107.93 -30.00-180.00   36
  5  \w     82.00 149.00   1.00    1.00    --  107.93  45.00 120.00   67
  6  \w     47.00  72.00   1.00    1.00    --  107.93 -45.00-150.00   25
  7  \w     35.00  68.00   1.00    1.00    --  107.93 -30.00 -90.00   33
  8  \w     42.00  69.00   1.00    1.00    --  107.93 -30.00 150.00   27
  9  \w     50.00 112.00   1.00    1.00    --  107.93-125.00-150.00   62
 10  \w     32.00  68.00   1.00    1.00    --  107.93 -30.00 -30.00   36
 11  \w     37.00  64.00   1.00    1.00    --  107.93 -30.00 -60.00   27
 12  \w     32.00  65.00   1.00    1.00    --  107.93 -30.00-120.00   33
 13  \w     58.00 136.00   1.00    1.00    --  107.93 -77.00 -30.00   78
 14  \w     38.00  65.00   1.00    1.00    --  107.93 -30.00  90.00   27
 15  \w    -69.00  27.00   1.00    1.00    --  -42.13  57.00-150.00   96
 16  \w     11.00  54.00   1.00    1.00    --   42.13  77.00  60.00   43
 17  \w     73.00  98.00   1.00    1.00    --   42.13-125.00-180.00   25
 18  \w     24.00  59.00   1.00    1.00    --   42.13  38.00 -60.00   35
 19  \w     78.00 114.00   1.00    1.00    --   42.13  38.00 -60.00   36
 20  \w     56.00  83.00   1.00    1.00    --  107.93  15.00 -90.00   27
 21  \w     56.00 118.00   1.00    1.00    --  107.93-125.00   0.00   62
 22  \w     32.00  57.00   1.00    1.00    --  107.93 -30.00  30.00   25
 23  \w     37.00  64.00   1.00    1.00    --  107.93 -45.00 -60.00   27
 24  \w     34.00  67.00   1.00    1.00    --  107.93 -30.00   0.00   33
 25  \w     54.00 109.00   1.00    1.00    --  107.93-125.00 -90.00   55
 26  \w     35.00  60.00   1.00    1.00    --  107.93 -45.00  90.00   25
 27  \w     66.00 118.00   1.00    1.00    --  107.93-125.00  90.00   52
 28  \w    118.00 156.00   1.00    1.00    --  107.93  15.00 -90.00   38
 29  \w     52.00 129.00   1.00    1.00    --  107.93 -77.00  90.00   77
 30  \w     55.00  82.00   1.00    1.00    --  107.93 -94.00 -90.00   27
 31  \w     45.00  82.00   1.00    1.00    --  107.93 -15.00  90.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0576617000
_diffrn_orient_matrix_UB_12      -0.0369949000
_diffrn_orient_matrix_UB_13      0.1227707000
_diffrn_orient_matrix_UB_21      0.0653978000
_diffrn_orient_matrix_UB_22      0.0263860000
_diffrn_orient_matrix_UB_23      0.1407697000
_diffrn_orient_matrix_UB_31      -0.0489837000
_diffrn_orient_matrix_UB_32      0.0787012000
_diffrn_orient_matrix_UB_33      0.0104846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17381
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.397
_diffrn_reflns_theta_min         3.877
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.767
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0640P)^2^+0.3936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3804
_reflns_number_total             4359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00410h2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7716487--7716491.cif.'
_cod_database_code               7716490
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.548
_shelx_estimated_absorpt_t_min   0.267
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Everything fixed:
 H1WA, H1WB
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C3B(H3B), C4B(H4B), C5B(H5B), C2C(H2C),
 C3C(H3C), C5C(H5C), C6C(H6C), C8C(H8C), C9C(H9C), C11C(H11C), C12C(H12C)
2.c X=CH2 refined with riding coordinates:
 N61A(H61A,H61B), N61B(H61C,H61D)
;
_shelx_res_checksum              8032
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.591
_oxdiff_exptl_absorpt_empirical_full_min 0.703