Structural studies, thermochromic luminescent properties and crystal-to-crystal transformation of a double-stranded CuI–I-bisquinoline coordination polymer
Pinzón-Vanegas, Cristian; Villa-Rivera, Jorge J.; Sánchez-Mendieta, Víctor; Martínez-Otero, Diego; Barroso-Flores, Joaquín; Vilchis-Nestor, Alfredo R.; Lifante-Pedrola, Ginés; Amo-Ochoa, Pilar; Dorazco-González, Alejandro; RSC Advances 16 (2026) 17158–17175; doi:10.1039/D6RA01043A

data_7251843
_publ_section_title
;
 Structural studies, thermochromic luminescent properties and
 crystal-to-crystal transformation of a double-stranded
 CuI--I-bisquinoline coordination polymer
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              17158
_journal_page_last               17175
_journal_paper_doi               10.1039/D6RA01043A
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C25 H17 Cu I N5 O2, 1[CH3CN]'
_chemical_formula_sum            'C27 H20 Cu I N6 O2'
_chemical_formula_weight         650.93
_chemical_name_systematic        'CuI-L5 293K'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-05
_audit_creation_method
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   54.3406(7)
_cell_length_b                   11.9630(2)
_cell_length_c                   7.55950(10)
_cell_measurement_reflns_used    17217
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      78.2130
_cell_measurement_theta_min      3.2660
_cell_volume                     4880.46(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.144a (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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    -15.00  86.00   0.50    0.05    --   50.73 -96.00-176.00  202
  2  \w    -86.00  15.00   0.50    0.05    --  -51.36  96.00 -67.00  202
  3  \w   -105.00 -21.00   0.50    0.05    --  -87.44  96.00 -67.00  168
  4  \w   -153.00 -85.00   0.50    0.05    --  -87.44 -96.00-176.00  136
  5  \w     91.00 168.00   0.50    0.05    --  102.45  96.00 -67.00  154
  6  \w     37.00  96.00   0.50    0.05    --  102.45 -96.00-176.00  118
  7  \w     34.00 124.00   0.50    0.05    --   50.73  57.00-180.00  180
  8  \w    -23.00  29.00   0.50    0.05    --   50.73 -19.00  60.00  104
  9  \w    -21.00  23.00   0.50    0.05    --  -51.36  19.00 -90.00   88
 10  \w   -119.00 -75.00   0.50    0.05    --  -51.36-125.00 -30.00   88
 11  \w   -153.00-119.00   0.50    0.05    --  -87.44 -95.00-150.00   68
 12  \w    -48.00 -22.00   0.50    0.05    --  -87.44  61.00 -60.00   52
 13  \w    -41.00 -16.00   0.50    0.05    --  -87.44  45.00 150.00   50
 14  \w   -113.00 -86.00   0.50    0.05    --  -87.44 -95.00-150.00   54
 15  \w   -158.00-132.00   0.50    0.05    --  -87.44-125.00  90.00   52
 16  \w    -40.00 -13.00   0.50    0.05    --  -87.44  45.00-120.00   54
 17  \w    -47.00 -13.00   0.50    0.05    --  -87.44  45.00 120.00   68
 18  \w   -158.00 -75.00   0.50    0.05    --  -87.44-125.00 120.00  166
 19  \w    -47.00 -13.00   0.50    0.05    --  -87.44  45.00-150.00   68
 20  \w     27.00  53.00   0.50    0.05    --  102.45 -45.00  90.00   52
 21  \w     35.00  74.00   0.50    0.05    --  102.45 -61.00-180.00   78
 22  \w     26.00  53.00   0.50    0.05    --  102.45 -45.00-120.00   54
 23  \w     46.00  72.00   0.50    0.05    --  102.45 -61.00  60.00   52
 24  \w     26.00  51.00   0.50    0.05    --  102.45 -45.00  60.00   50
 25  \w     29.00  75.00   0.50    0.05    --  102.45 -61.00  30.00   92
 26  \w     26.00  51.00   0.50    0.05    --  102.45 -45.00 150.00   50
 27  \w     26.00  54.00   0.50    0.05    --  102.45 -45.00 -90.00   56
 28  \w     27.00  52.00   0.50    0.05    --  102.45 -45.00-150.00   50
 29  \w     47.00  98.00   0.50    0.05    --  102.45 -95.00 -90.00  102
 30  \w     49.00  75.00   0.50    0.05    --  102.45 -61.00 -30.00   52
 31  \w     47.00  72.00   0.50    0.05    --  102.53 -96.00-176.00   50
 32  \w   -110.00 -84.00   0.50    0.05    --  -51.77 -57.00-150.00   52
 33  \w     37.00  63.00   0.50    0.05    --  102.53 -61.00 150.00   52
 34  \w     43.00  72.00   0.50    0.05    --  102.53 -61.00 -90.00   58
 35  \w    153.00 178.00   0.50    0.05    --  107.25  12.00 -67.99   50
 36  \w     89.00 156.00   0.50    0.05    --  107.25  87.00  75.37  134
 37  \w    136.00 167.00   0.50    0.05    --  107.25  -3.00  -0.37   62
 38  \w     82.00 108.00   0.50    0.05    --  107.25 -83.00-135.30   52
 39  \w    108.00 133.00   0.50    0.05    --  107.25 -79.00 108.49   50
 40  \w     72.00 106.00   0.50    0.05    --  107.25 -88.00 -62.58   68
 41  \w    111.00 137.00   0.50    0.05    --  107.25 -88.00 -62.58   52
 42  \w     63.00 126.00   0.50    0.05    --  107.25  17.00 124.56  126
 43  \w     92.00 126.00   0.50    0.05    --  107.25 168.00 -90.69   68
 44  \w     54.00  79.00   0.50    0.05    --  107.25 -88.00-104.47   50
 45  \w     67.00  92.00   0.50    0.05    --  107.25  18.00  27.48   50
 46  \w     44.00  90.00   0.50    0.05    --  107.25 -79.00 122.92   92
 47  \w    103.00 137.00   0.50    0.05    --  107.25  18.00  27.48   68
 48  \w     83.00 115.00   0.50    0.05    --  107.25 -82.00  70.08   64
 49  \w     48.00  91.00   0.50    0.05    --  107.25 -83.00 -33.56   86
 50  \w    110.00 135.00   0.50    0.05    --  107.25 -83.00 -33.56   50
 51  \w     45.00  70.00   0.50    0.05    --  107.25 -79.00 108.49   50
 52  \w     42.00  73.00   0.50    0.05    --  107.25 -83.00-135.30   62
 53  \w     49.00  74.00   0.50    0.05    --  107.25 -85.00-120.51   50
 54  \w     49.00  75.00   0.50    0.05    --  107.25  13.00 -99.11   52
 55  \w    102.00 127.00   0.50    0.05    --  107.25  13.00 -99.11   50
 56  \w    135.00 170.00   0.50    0.05    --  107.25  13.00 -99.11   70
 57  \w    111.00 137.00   0.50    0.05    --  107.25  12.00 -67.99   52
 58  \w     97.00 138.00   0.50    0.05    --  107.25 -87.00 162.14   82
 59  \w     59.00  85.00   0.50    0.05    --  107.25 -87.00   3.25   52
 60  \w     62.00  87.00   0.50    0.05    --  107.25  17.00 159.66   50
 61  \w     51.00  76.00   0.50    0.05    --  107.25  12.00 -67.99   50
 62  \w   -143.00-118.00   0.50    0.05    --  -87.33 -96.00-176.00   50
 63  \w     48.00  74.00   0.50    0.05    --  102.53 -61.00 120.00   52
 64  \w     29.00  54.00   0.50    0.05    --  102.53 -61.00   0.00   50
 65  \w     43.00  69.00   0.50    0.05    --  107.25 -84.00 -55.12   52
 66  \w     59.00  85.00   0.50    0.05    --  107.25   7.00-104.31   52
 67  \w    111.00 137.00   0.50    0.05    --  107.25   7.00-104.31   52
 68  \w     44.00  70.00   0.50    0.05    --  107.25-104.00-137.80   52
 69  \w     43.00  69.00   0.50    0.05    --  107.25 -83.00 -52.85   52
 70  \w     76.00 102.00   0.50    0.05    --  107.25 -84.00 -55.12   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239709703
_diffrn_orient_matrix_UB_12      -0.0647607043
_diffrn_orient_matrix_UB_13      -0.0621522946
_diffrn_orient_matrix_UB_21      0.0155019328
_diffrn_orient_matrix_UB_22      -0.1017367743
_diffrn_orient_matrix_UB_23      -0.0449240870
_diffrn_orient_matrix_UB_31      -0.0005696348
_diffrn_orient_matrix_UB_32      -0.0451083968
_diffrn_orient_matrix_UB_33      0.1903124779
_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  0.0581
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            45832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.020
_diffrn_reflns_theta_min         3.276
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   intense
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
_exptl_crystal_recrystallization_method 'obtained from acetonitrile'
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.025
_refine_diff_density_max         3.231
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0708
_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^)+(0.1006P)^2^+59.7850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4547
_reflns_number_total             5231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ra01043a3.cif
_cod_data_source_block           04446_293k
_cod_database_code               7251843
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C25H17CuIN5O2
_chemical_oxdiff_usercomment     'CuI-L5 293K'
_shelx_estimated_absorpt_t_max   0.762
_shelx_estimated_absorpt_t_min   0.297
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C2(H2A), C3(H3), C4(H4A), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 154 electrons were 
found in a volume of 716 Angstrom^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3CN] per Asymmetric Unit 
which account for 176 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              54536
_shelx_fab_checksum              59451
_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 04446_293K
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.665