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_7716487
_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(C6 H5 Cd0.5 N2 O2)'
_chemical_formula_sum            'C12 H10 Cd N4 O4'
_chemical_formula_weight         386.64
_chemical_name_systematic
Poly[(mu-6-aminopyridine-2-carboxylato-k2N,kO:kN)(mu-6-aminopyridine-2-carboxylato-k2N,kO:kO)cadmium(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-08
_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                98.017(7)
_cell_angle_beta                 99.021(7)
_cell_angle_gamma                93.425(6)
_cell_formula_units_Z            4
_cell_length_a                   7.9686(6)
_cell_length_b                   7.9856(6)
_cell_length_c                   19.9322(18)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.3370
_cell_measurement_theta_min      4.4750
_cell_volume                     1236.11(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_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    -61.00  -6.00   1.00    1.00    --  -41.88  57.00  60.00   55
  2  \w     -4.00  31.00   1.00    1.00    --  -41.88  57.00  60.00   35
  3  \w    -97.00 -44.00   1.00    1.00    --  -41.88 125.00 120.00   53
  4  \w   -109.00 -14.00   1.00    1.00    --  -41.88 -57.00 -90.00   95
  5  \w   -121.00  -3.00   1.00    1.00    --  -41.88 -19.00 120.00  118
  6  \w     36.00 113.00   1.00    4.00    --  109.18-125.00  60.00   77
  7  \w     41.00  68.00   1.00    4.00    --  109.18 -45.00 -60.00   27
  8  \w     84.00 147.00   1.00    4.00    --  109.18  45.00-150.00   63
  9  \w    107.00 135.00   1.00    4.00    --  109.18 -77.00-150.00   28
 10  \w     52.00  77.00   1.00    4.00    --  109.18 -45.00 -30.00   25
 11  \w     42.00  69.00   1.00    4.00    --  109.18 -30.00-180.00   27
 12  \w     82.00 117.00   1.00    4.00    --  109.18-125.00-120.00   35
 13  \w     34.00 137.00   1.00    4.00    --  109.18 -77.00  60.00  103
 14  \w     34.00  69.00   1.00    4.00    --  109.18 -30.00-150.00   35
 15  \w     82.00 158.00   1.00    4.00    --  109.18  30.00-180.00   76
 16  \w     34.00  61.00   1.00    4.00    --  109.18 -30.00   0.00   27
 17  \w     39.00  66.00   1.00    4.00    --  109.18 -30.00  60.00   27
 18  \w     44.00 105.00   1.00    4.00    --  109.18 -94.00 -90.00   61
 19  \w     35.00  62.00   1.00    4.00    --  109.18 -30.00-120.00   27
 20  \w     37.00  69.00   1.00    4.00    --  109.18 -77.00-150.00   32
 21  \w    133.00 158.00   1.00    4.00    --  109.18  30.00 120.00   25
 22  \w     95.00 138.00   1.00    4.00    --  109.18  45.00 -30.00   43
 23  \w     81.00 120.00   1.00    4.00    --  109.18  30.00 120.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5624
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.075
_diffrn_reflns_theta_min         4.544
_exptl_absorpt_coefficient_mu    14.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     0.225
_exptl_crystal_colour_modifier   0.183
_exptl_crystal_colour_primary    0.117
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         7.174
_refine_diff_density_min         -3.237
_refine_diff_density_rms         0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     658
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1944P)^2^+38.3487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2854
_refine_ls_wR_factor_ref         0.2882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5227
_reflns_number_total             5624
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.8379\% 
around [-0.71 0.71 0.04] (reciprocal) or [-0.71 0.71 0.00] (direct)
;
_cod_data_source_file            d4dt00410h2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 7716487--7716491.cif.'
_cod_database_code               7716487
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.277
_shelx_estimated_absorpt_t_min   0.136
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.418(3)
 0.582(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(Cd2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1C) \\sim Ueq, Uanis(C6C) \\sim Ueq, Uanis(N61C) \\sim Ueq, Uanis(C5C)
\\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C3C) \\sim Ueq, Uanis(C2C) \\sim Ueq,
Uanis(C21C) \\sim Ueq, Uanis(O1C) \\sim Ueq, Uanis(O2C) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Riding coordinates:
 N61B(H61C,H61D)
5.b Secondary CH2 refined with riding coordinates:
 N61A(H61A,H61B), N61C(H61G,H61H)
5.c Aromatic/amide H refined with riding coordinates:
 C5B(H5B), C3C(H3C), C5A(H5A), C3B(H3B), C3A(H3A), C4A(H4A), C00Z(H00Z),
 C5C(H5C), C4D(H4D), C3D(H3D), C4B(H4B), C5D(H5D)
5.d X=CH2 refined with riding coordinates:
 N61D(H61E,H61F)
;
_shelx_res_checksum              59933
_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
;