Oxidation-induced irreversible phase transformation of ethyltriphenylphosphonium-based copper chloride single crystals for achieving second harmonic generation and magnetism
Sang, Mengjie; Liu, Yanqing; Liu, Guokui; Dang, Yangyang; Dalton Transactions  (2025) –; doi:10.1039/D5DT02573G

data_7719917
_publ_section_title
;
 Oxidation-induced irreversible phase transformation of
 ethyltriphenylphosphonium-based copper chloride single crystals for
 achieving second harmonic generation and magnetism
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02573G
_journal_year                    2025
_chemical_formula_moiety         'C20 H20 P, Cl2 Cu'
_chemical_formula_sum            'C20 H20 Cl2 Cu P'
_chemical_formula_weight         425.77
_chemical_name_systematic        C20H20Cl2CuP
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-10-24 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.7460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4864(4)
_cell_length_b                   12.2650(5)
_cell_length_c                   9.6557(5)
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.865
_cell_measurement_theta_min      2.486
_cell_volume                     994.27(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_min         2.383
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.9089.
The \l/2 correction factor is Not present.
;
_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    1.422
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(13)
_refine_ls_extinction_coef       0.0098(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4920
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0146P)^2^+0.0239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3291
_reflns_number_total             4920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02573g2.cif
_cod_data_source_block           x1
_cod_database_code               7719917
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.781
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.977(13)
 0.023(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00C), C00B(H00D), C00C(H00E), C00D(H00F),
 C00E(H00G), C00G(H00H), C00H(H00I), C00I(H00J), C00J(H00K), C00K(H00L),
 C00L(H00M), C00N(H00Q), C00O(H00R)
3.c Idealised Me refined as rotating group:
 C00M(H00N,H00O,H00P)
;
_shelx_res_checksum              14228
_shelx_hkl_checksum              37867
_olex2_submission_special_instructions 'No special instructions were received'