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_7251842
_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'
_chemical_formula_sum            'C25 H17 Cu I N5 O2'
_chemical_formula_weight         609.88
_chemical_name_systematic        'CP1-BzCN amber prism 275K'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-16
_audit_creation_method
;
Olex2 1.5-ac7-016
(compiled 2025.05.29 svn.r8cd99b3d for Rigaku Oxford Diffraction, GUI svn.r7254)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5179(2)
_cell_length_b                   12.10340(10)
_cell_length_c                   7.53410(10)
_cell_measurement_reflns_used    24534
_cell_measurement_temperature    275.00(10)
_cell_measurement_theta_max      68.2170
_cell_measurement_theta_min      3.6050
_cell_volume                     2226.11(4)
_computing_cell_refinement       'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.117a 64-bit (release 07-07-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      275.00(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -65.00 -22.00   0.50    0.06    --  -87.36  61.00-120.00   86
  2  \w    -11.00  23.00   0.50    0.06    --  -51.77   8.00  15.00   68
  3  \w    -47.00 -11.00   0.50    0.06    --  -87.36  45.00 150.00   72
  4  \w    -48.00 -14.00   0.50    0.06    --    2.00 118.00  83.10   68
  5  \w    -55.00 -30.00   0.50    0.06    --   18.00 157.00 135.35   50
  6  \w      3.00  28.00   0.50    0.06    --   38.00  95.00 122.94   50
  7  \w      8.00  33.00   0.50    0.06    --   42.00  93.00 -10.70   50
  8  \w     10.00  35.00   0.50    0.06    --   42.00  90.00-122.73   50
  9  \w     54.00  82.00   0.50    0.06    --   50.52   8.00  15.00   56
 10  \w     30.00  55.00   0.50    0.06    --   54.00  77.00 138.76   50
 11  \w     36.00  64.00   0.50    0.06    --   58.00  77.00 170.03   56
 12  \w     46.00  72.00   0.50    0.06    --   70.00  77.00 144.38   52
 13  \w     50.00  75.00   0.50    0.06    --   74.00  77.00 139.53   50
 14  \w     54.00  81.00   0.50    0.06    --   78.00  77.00 164.19   54
 15  \w     52.00  78.00   0.50    0.06    --   74.00  77.00  90.22   52
 16  \w     51.00  77.00   0.50    0.06    --   74.00  77.00  83.55   52
 17  \w     38.00  73.00   0.50    0.06    --   62.00  77.00  45.96   70
 18  \w     40.00  65.00   0.50    0.06    --   62.00  75.00  70.15   50
 19  \w     31.00  56.00   0.50    0.06    --   54.00  75.00 115.25   50
 20  \w     34.00  60.00   0.50    0.06    --   58.00  76.00 142.16   52
 21  \w     78.00 133.00   0.50    0.06    --  102.50  77.00  90.00  110
 22  \w    129.00 156.00   0.50    0.06    --  102.50   8.00  15.00   54
 23  \w     89.00 115.00   0.50    0.06    --  102.50   8.00  15.00   52
 24  \w     39.00  64.00   0.50    0.06    --  102.50   8.00  15.00   50
 25  \w     36.00  75.00   0.50    0.06    --  102.50 -95.00 120.00   78
 26  \w     64.00  90.00   0.50    0.06    --  102.50 -95.00  90.00   52
 27  \w     37.00  63.00   0.50    0.06    --  102.50 -95.00  90.00   52
 28  \w     47.00  72.00   0.50    0.06    --  102.50-125.00-180.00   50
 29  \w     87.00 112.00   0.50    0.06    --  102.50-125.00-180.00   50
 30  \w     37.00 104.00   0.50    0.06    --  102.50 -95.00-180.00  134
 31  \w    -24.00  25.00   0.50    0.06    --   50.52  -8.00-159.00   98
 32  \w     26.00  54.00   0.50    0.06    --  102.50 -45.00-150.00   56
 33  \w     26.00  53.00   0.50    0.06    --  102.50 -45.00   0.00   54
 34  \w     27.00  52.00   0.50    0.06    --  102.50 -45.00  60.00   50
 35  \w     27.00  53.00   0.50    0.06    --  102.50 -45.00  90.00   52
 36  \w     -9.00  47.00   0.50    0.06    --   50.52 -38.00  30.00  112
 37  \w    -83.00 -57.00   0.50    0.06    --  -82.00 -77.00  51.07   52
 38  \w    -85.00 -59.00   0.50    0.06    --  -82.00 -77.00 151.60   52
 39  \w    -89.00 -61.00   0.50    0.06    --  -86.00 -77.00 153.75   56
 40  \w    -90.00 -65.00   0.50    0.06    --  -90.00 -77.00 139.27   50
 41  \w    -89.00 -63.00   0.50    0.06    --  -87.36 -77.00  90.00   52
 42  \w   -100.00 -65.00   0.50    0.06    --  -90.00 -77.00  70.89   70
 43  \w    -90.00 -64.00   0.50    0.06    --  -87.36 -77.00  60.00   52
 44  \w    -96.00 -71.00   0.50    0.06    --  -95.50 -77.00 115.89   50
 45  \w   -102.00 -72.00   0.50    0.06    --  -95.50 -77.00 135.11   60
 46  \w    -92.00 -63.00   0.50    0.06    --  -86.00 -75.00 117.69   58
 47  \w    -92.00 -67.00   0.50    0.06    --  -90.00 -75.00 100.80   50
 48  \w    -84.00 -59.00   0.50    0.06    --  -82.00 -75.00 103.47   50
 49  \w   -147.00 -73.00   0.50    0.06    --  -95.50 -77.00  74.77  148
 50  \w   -162.00-123.00   0.50    0.06    --  -95.50 -77.00 135.11   78
 51  \w   -147.00-121.00   0.50    0.06    --  -90.00 -75.00 100.80   52
 52  \w   -151.00-125.00   0.50    0.06    --  -90.00 -75.00  34.16   52
 53  \w    -90.00 -64.00   0.50    0.06    --  -86.00 -75.00  78.05   52
 54  \w    -77.00 -51.00   0.50    0.06    --  -74.00 -74.00  64.84   52
 55  \w    -77.00 -51.00   0.50    0.06    --  -74.00 -74.00  76.89   52
 56  \w    -77.00 -51.00   0.50    0.06    --  -74.00 -74.00  70.86   52
 57  \w   -150.00 -71.00   0.50    0.06    --  -94.00 -74.00 155.72  158
 58  \w   -163.00 -78.00   0.50    0.06    --  -94.00 -73.00  52.03  170
 59  \w    -99.00 -70.00   0.50    0.06    --  -90.00 -72.00 139.27   58
 60  \w    -81.00 -56.00   0.50    0.06    --  -78.00 -72.00 115.79   50
 61  \w    -83.00 -57.00   0.50    0.06    --  -78.00 -72.00  88.84   52
 62  \w   -105.00 -75.00   0.50    0.06    --  -95.50 -71.00 111.80   60
 63  \w   -100.00 -72.00   0.50    0.06    --  -94.00 -72.00  55.43   56
 64  \w   -118.00 -65.00   0.50    0.06    --  -86.00 -71.00  60.11  106
 65  \w   -127.00 -99.00   0.50    0.06    --  -86.00 -70.00  82.96   56
 66  \w    -92.00 -66.00   0.50    0.06    --  -86.00 -70.00  82.96   52
 67  \w    -94.00 -53.00   0.50    0.06    --  -70.00 -68.00 152.20   82
 68  \w    -96.00 -70.00   0.50    0.06    --  -90.00 -75.00  34.16   52
 69  \w   -130.00 -66.00   0.50    0.06    --  -86.00 -66.00  21.82  128
 70  \w   -166.00 -75.00   0.50    0.06    --  -95.50 -69.00  10.76  182
 71  \w   -116.00 -63.00   0.50    0.06    --  -87.36 -77.00-180.00  106
 72  \w    -80.00 -55.00   0.50    0.06    --  -51.77  -8.00-159.00   50
 73  \w   -110.00 -85.00   0.50    0.06    --  -87.36  -8.00-159.00   50
 74  \w    -78.00 -53.00   0.50    0.06    --  -87.36 125.00   0.00   50
 75  \w    -56.00 -29.00   0.50    0.06    --  -95.50 110.00 -45.17   54
 76  \w   -108.00 -60.00   0.50    0.06    --  -95.50 110.00 -45.17   96
;
_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      -0.0625486000
_diffrn_orient_matrix_UB_12      -0.0042673000
_diffrn_orient_matrix_UB_13      0.0074745000
_diffrn_orient_matrix_UB_21      0.0078847000
_diffrn_orient_matrix_UB_22      0.0133884000
_diffrn_orient_matrix_UB_23      0.2040670000
_diffrn_orient_matrix_UB_31      -0.0029475000
_diffrn_orient_matrix_UB_32      0.1265334000
_diffrn_orient_matrix_UB_33      -0.0211971000
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            41076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.288
_diffrn_reflns_theta_min         3.621
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.560
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025)
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 dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_recrystallization_method 'obtained from benzonitrile'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0436P)^2^+2.8809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3785
_reflns_number_total             4072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ra01043a3.cif
_cod_data_source_block           04484prism
_cod_database_code               7251842
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C27H20CuIN6O2
_chemical_oxdiff_usercomment     'CP1-BzCN amber prism 275K '
_shelx_estimated_absorpt_t_max   0.704
_shelx_estimated_absorpt_t_min   0.292
_diffrn_oxdiff_digest_hkl
;
437b215760ea74d16840cb7a2dabd891fa2f56
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name 04484prism.par
_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:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), N2(H2A),
 N4(H4A)
;
_shelx_res_checksum              26395
_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 04484prism
_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 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.822