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_7134347
_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         'Br3 Cu, 2(C21 H22 P), H2 O'
_chemical_formula_sum            'C42 H46 Br3 Cu O P2'
_chemical_formula_weight         932.00
_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                 105.108(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1684(3)
_cell_length_b                   23.2010(6)
_cell_length_c                   17.4735(5)
_cell_measurement_reflns_used    14299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     3979.8(2)
_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 1.000
_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  0.0662
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18194
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.131
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 2528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0820P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.824
_reflns_Friedel_fraction_max     0.824
_reflns_number_gt                6063
_reflns_number_total             6397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00749f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7134347--7134352.cif.'
_cod_database_code               7134347
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.499
_shelx_estimated_absorpt_t_min   0.473
_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. Restrained distances
 O1W-H1Wb = H1Wb-H1Wa
 0.85 with sigma of 0.02
 O1W-H1Wa
 1.388 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C00D \\sim C00L \\sim C00B: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.001 within 2A
C00V \\sim C00Y \\sim C00Q: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.001 within 2A
4.a Riding coordinates:
 O1W(H1Wa,H1Wb)
4.b Ternary CH refined with riding coordinates:
 C00H(H00t), C00O(H00O)
4.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00C(H00h), C00D(H00D), C00F(H00r), C00I(H00I), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00v), C00P(H00z), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D)
4.d Idealised Me refined as rotating group:
 C009(H00a,H00b,H00c), C00E(H00j,H00n,H00p), C00G(H00e,H00f,H00g), C00T(H00,H,
 Ha)
;
_shelx_res_checksum              10215
_shelx_hkl_checksum              33913
_olex2_submission_special_instructions 'No special instructions were received'