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_7251841
_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, 1.5(C0.50 H1.50 N0.50), 1.5(C0.50 H1.50 N0.50)'
_chemical_formula_sum            'C27 H23 Cu I N7 O2'
_chemical_formula_weight         667.96
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.286(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   54.126(4)
_cell_length_b                   11.9193(9)
_cell_length_c                   7.4457(5)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.55
_cell_volume                     4774.7(6)
_computing_cell_refinement       'APEX5 v2023.9-2(Bruker, 2023)'
_computing_data_collection       'APEX5 v2023.9-2-0(Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2014)'
_computing_molecular_graphics    'SHELXLe (H\"ubschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 73.909836
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
'Bruker D8 Venture \k geometry diffractometer 208039-1'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7721
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.537
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.746247
_exptl_absorpt_correction_T_min  0.593011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       prism
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.172
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         7721
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0670
_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^)+127.7452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6875
_reflns_number_total             7721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ra01043a3.cif
_cod_data_source_block           182DGA24
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251841
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.698
_shelx_res_checksum              97360