Hypso- or bathochromic phosphorescent mechanochromic mononuclear Cu(I) complexes with a bis(2-diphenylphosphinophenyl)ether auxiliary ligand
He, Haifeng; Zhang, Jia-kun; Wu, Xiao-yun; Zhao, Feng; Huang, Yu-zhen; Wang, Ming-cong; Feng, Chao-xuan; Mao, De-rui; Huang, Xuelong; Hu, Yi-fan; Dalton Transactions  (2023) –; doi:10.1039/D3DT02064A

data_7713893
_publ_section_title
;
 Hypso- or bathochromic phosphorescent mechanochromic mononuclear Cu(I)
 complexes with a bis(2-diphenylphosphinophenyl)ether auxiliary ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02064A
_journal_year                    2023
_chemical_formula_moiety         'C51 H39 Cu N O P2, F6 P'
_chemical_formula_sum            'C51 H39 Cu F6 N O P3'
_chemical_formula_weight         952.28
_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     dual
_audit_creation_date             2022-08-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2406(4)
_cell_length_b                   32.1855(13)
_cell_length_c                   13.1783(6)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    193
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.36
_cell_volume                     4345.8(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         1.810
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.9076.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8918
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0380P)^2^+3.7707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7012
_reflns_number_total             8918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02064a2.cif
_cod_data_source_block           220817lu_lgpz138076_w2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7713893
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.917
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-C31B \\sim P1-C31A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C36A, C34A, C35A, C33A, C31A, C32A, P1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31B, C35B, C34B, C36B, C33B, C32B, P1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C31B)=Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=
 Sof(C33B)=Sof(H33B)=Sof(C32B)=Sof(H32B)=1-FVAR(1)
 Sof(C31A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=
 Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C8(H8), C14(H14), C2(H2), C38(H38), C22(H22), C16(H16), C39(H39),
 C17(H17), C21(H21), C20(H20), C36B(H36B), C35B(H35B), C34B(H34B), C33B(H33B),
 C32B(H32B), C44(H44), C12(H12), C15(H15), C3(H3), C40(H40), C43(H43), C6(H6),
 C52(H52), C26(H26), C41(H41), C9(H9), C10(H10), C48(H48), C51(H51), C5(H5),
 C4(H4), C11(H11), C30(H30), C28(H28), C27(H27), C29(H29), C50(H50), C49(H49),
 C36A(H36A), C35A(H35A), C34A(H34A), C33A(H33A), C32A(H32A)
5.b Fitted hexagon refined as free rotating group:
 C31B(C36B,C35B,C34B,C33B,C32B), C31A(C36A,C35A,C34A,C33A,C32A)
;
_shelx_res_checksum              96897
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU