Halogen and solvent effects induced structural transformation and isostructural luminescence regulation in copper-based hybrid halides
Yang, Lin; Li, Yani; Liu, Xia; Li, Bohan; Xu, Yan; Chemical Communications 61 (2025) 6619–6622; doi:10.1039/D5CC00749F

data_7134352
_publ_section_title
;
 Halogen and solvent effects induced structural transformation and
 isostructural luminescence regulation in copper-based hybrid halides
;
_journal_issue                   36
_journal_name_full               'Chemical Communications'
_journal_page_first              6619
_journal_page_last               6622
_journal_paper_doi               10.1039/D5CC00749F
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'Cu I3, 2(C21 H22 P), 0.623(H2 O)'
_chemical_formula_sum            'C42 H45.25 Cu I3 O0.62 P2'
_chemical_formula_weight         1066.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-28
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-03-05 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.533(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1359(2)
_cell_length_b                   23.6427(4)
_cell_length_c                   17.8625(4)
_cell_measurement_reflns_used    18866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     4178.57(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       HyPix
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24712
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.976
_diffrn_reflns_theta_min         2.081
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.845
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2081
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.007(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8901
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      4.403
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0404P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.771
_reflns_Friedel_fraction_max     0.512
_reflns_number_gt                8435
_reflns_number_total             8901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00749f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7134347--7134352.cif.'
_cod_database_code               7134352
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1a = H1a-H1b
 0.85 with sigma of 0.02
 H1a-O1 = O1-H1b
 0.85 with sigma of 0.02
 H16-H16_$1 = H16_$1-H1b
 2.5 with sigma of 0.02
 O1-H1b
 1.388 with sigma of 0.04
 H1a-H1b
 1.388 with sigma of 0.04
3. Others
 Sof(O1)=Sof(H1a)=Sof(H1b)=FVAR(1)
4.a Riding coordinates:
 O1(H1a,H1b)
4.b Ternary CH refined with riding coordinates:
 C30(H30), C20(H20)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C5(H5), C42(H42), C3(H3), C13(H13), C25(H25), C36(H36), C11(H11),
 C1(H1), C17(H17), C6(H6), C15(H15), C8(H8), C40(H40), C41(H41), C14(H14),
 C12(H12), C7(H7), C31(H31), C24(H24), C39(H39), C37(H37), C33(H33), C34(H34),
 C35(H35), C9(H9), C27(H27), C16(H16), C2(H2), C26(H26)
4.d Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C29(H29a,H29b,H29c), C19(H19a,H19b,H19c), C28(H28a,H28b,
 H28c)
;
_shelx_res_checksum              33516
_shelx_hkl_checksum              43959
_olex2_submission_special_instructions 'No special instructions were received'