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_7134349
_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 I2, C21 H22 P'
_chemical_formula_sum            'C21 H22 Cu I2 P'
_chemical_formula_weight         622.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                 94.555(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6304(4)
_cell_length_b                   12.4197(3)
_cell_length_c                   15.4062(4)
_cell_measurement_reflns_used    15963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5810
_cell_measurement_theta_min      2.0990
_cell_volume                     2218.34(11)
_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    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.818
_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    -16.00  70.00   0.50    0.15    --   -4.93  18.00  14.00  172
  2  \w    -77.00   6.00   0.50    0.15    --   -4.93 -38.00  30.00  166
  3  \w    -77.00 -52.00   0.50    0.15    --   -4.93 -57.00 -60.00   50
  4  \w    -79.00   6.00   0.50    0.15    --   -4.93 -18.00-154.00  170
  5  \w    -17.00  35.00   0.50    0.15    --    4.00 -99.00-150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0609677000
_diffrn_orient_matrix_UB_12      -0.0044226000
_diffrn_orient_matrix_UB_13      -0.0048330000
_diffrn_orient_matrix_UB_21      -0.0025846000
_diffrn_orient_matrix_UB_22      0.0124773000
_diffrn_orient_matrix_UB_23      0.0447248000
_diffrn_orient_matrix_UB_31      -0.0042699000
_diffrn_orient_matrix_UB_32      0.0555709000
_diffrn_orient_matrix_UB_33      -0.0104328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26570
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.077
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00254(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.7100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4430
_reflns_number_total             5818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00749f2.cif
_cod_data_source_block           lbh-2-rt_auto
_cod_depositor_comments
'Adding full bibliography for 7134347--7134352.cif.'
_cod_database_code               7134349
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHPCuI
_shelx_estimated_absorpt_t_max   0.514
_shelx_estimated_absorpt_t_min   0.514
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C12(H12), C6(H6), C18(H18), C14(H14), C3(H3), C5(H5), C4(H4),
 C16(H16), C17(H17), C9(H9), C11(H11), C10(H10), C15(H15)
2.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C20(H20a,H20b,H20c)
;
_shelx_res_checksum              1040
_shelx_hkl_checksum              88735
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.799