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_7716491
_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         '2(C25 H24 Cd N6 O4), 7(H2 O)'
_chemical_formula_sum            'C50 H62 Cd2 N12 O15'
_chemical_formula_weight         1295.91
_chemical_name_systematic
'Poly[bis(6-aminopyridine-2-carboxylato-k2N,kO)(mu-1,3-di(4-pyridyl)propane-kN:kN')dicadmium(II)] heptahydrate'
_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             2024-02-05
_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                 115.335(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0218(8)
_cell_length_b                   12.7604(3)
_cell_length_c                   23.0865(15)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.0860
_cell_measurement_theta_min      1.8760
_cell_volume                     5597.3(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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2439
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_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     39.00  64.00   1.00   30.00    --  -23.50   0.00 -30.00   25
  2  \w     -9.00  19.00   1.00   30.00    --  -23.50 -99.00-120.00   28
  3  \w     41.00 115.00   1.00   30.00    --   24.74 178.00  90.00   74
  4  \w    -42.00  91.00   1.00   30.00    --   24.74 -19.00  60.00  133
  5  \w     72.00 110.00   1.00   30.00    --   24.74 178.00 -30.00   38
  6  \w    -11.00  16.00   1.00   30.00    --  -23.50 -99.00 120.00   27
  7  \w     41.00  76.00   1.00   30.00    --   24.74 178.00 -30.00   35
  8  \w     56.00  85.00   1.00   30.00    --   24.74 160.00  28.00   29
  9  \w      9.00  76.00   1.00   30.00    --   24.74 -99.00  90.00   67
 10  \w    -37.00  31.00   1.00   30.00    --   24.74 -19.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205166000
_diffrn_orient_matrix_UB_12      -0.0128368000
_diffrn_orient_matrix_UB_13      -0.0326694000
_diffrn_orient_matrix_UB_21      -0.0029132000
_diffrn_orient_matrix_UB_22      0.0539572000
_diffrn_orient_matrix_UB_23      -0.0080536000
_diffrn_orient_matrix_UB_31      0.0310766000
_diffrn_orient_matrix_UB_32      -0.0033888000
_diffrn_orient_matrix_UB_33      -0.0048279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.780
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55645
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       needle
_exptl_crystal_F_000             2648
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.834
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0625
_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/[\s^2^(Fo^2^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7238
_reflns_number_total             11233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00410h2.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
'Adding full bibliography for 7716487--7716491.cif.'
_cod_original_cell_volume        5597.2(5)
_cod_database_code               7716491
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.885
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All H(H) groups, All O(H,H) groups
2.a Everything fixed:
 H1WA, H1WB, H2WA, H2WB, H3WA, H3WB, H4WA, H4WB, H5WA, H5WB, H7WA, H7WB
2.b Riding coordinates:
 O6W(H6WA), O6W(H6WB)
2.c Secondary CH2 refined with riding coordinates:
 C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB), C7F(H7FA,H7FB), C8F(H8FA,
 H8FB), C9F(H9FA,H9FB)
2.d 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), C11C(H11C), C12C(H12C), C14C(H14C), C15C(H15C),
 C3D(H3D), C4D(H4D), C5D(H5D), C3E(H3E), C4E(H4E), C5E(H5E), C2F(H2F), C3F(H3F),
  C5F(H5F), C6F(H6F), C11F(H11F), C12F(H12F), C14F(H14F), C15F(H15F)
2.e X=CH2 refined with riding coordinates:
 N61A(H61A,H61B), N61B(H61C,H61D), N61D(H61E,H61F), N61E(H61G,H61H)
;
_shelx_res_checksum              28958
_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 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.531