Terahertz time-domain absorption spectra of Cu(I) complexes bearing tetraphosphine ligands: the bridge between the C-Hπ and ππ interactions and photoluminescence properties.
Pan, Xun; Kuang, Xiao-Nan; Zhu, Ning; Wang, Guo; Yang, Yu-Ping; Liu, Jian-Ming; Li, Zhong-Feng; Xin, Xiu-Lan; Han, Hong-Liang; Jin, Qiong-Hua; Ren, Zhi-Gang; Zhang, Jiang-Wei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14941–14950; doi:10.1039/d0dt02542a

data_7705545
_publ_section_title
;
 Terahertz time-domain absorption spectra of Cu(I) complexes bearing
 tetraphosphine ligands: the bridge between the C-H\p and \p\p
 interactions and photoluminescence properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14941
_journal_page_last               14950
_journal_paper_doi               10.1039/d0dt02542a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C102 H84 Cu2 N6 P4, 2(Cl O4), C4 H10 O, 2(C H4 O)'
_chemical_formula_sum            'C108 H102 Cl2 Cu2 N6 O11 P4'
_chemical_formula_weight         1981.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-08-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.673(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.806(3)
_cell_length_b                   15.506(2)
_cell_length_c                   32.903(4)
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    108.30(10)
_cell_measurement_theta_max      25.997
_cell_measurement_theta_min      3.249
_cell_volume                     9819(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      108.30(10)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1680
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24080
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.249
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2606
_refine_ls_R_factor_gt           0.1192
_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^)+(0.1149P)^2^+26.3267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.3237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3686
_reflns_number_total             9358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02542a6.cif
_cod_data_source_block           exp_5402
_cod_depositor_comments
'Adding full bibliography for 7705544--7705547.cif.'
_cod_original_cell_volume        9818(2)
_cod_database_code               7705545
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. 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, All O(H) groups
2. Restrained distances
 C46-C51
 1.44 with sigma of 0.01
 C54-O6
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C43, C44, C23, C24, C25, C26, Cu1, P1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O6) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C52(H52A,H52B)
5.b Me refined with riding coordinates:
 C53(H53A,H53B,H53C)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C9(H9), C1(H1), C2(H2), C24(H24), C42(H42), C45(H45),
 C21(H21), C12(H12), C26(H26), C30(H30), C18(H18), C29(H29), C44(H44), C15(H15),
  C22(H22), C43(H43), C41(H41), C49(H49), C11(H11), C47(H47), C23(H23),
 C51(H51), C50(H50), C14(H14), C28(H28), C17(H17), C27(H27), C48(H48), C16(H16),
  C39(H39), C37(H37), C38(H38), C35(H35), C36(H36)
5.d Tetrahedral OH refined with riding coordinates:
 O6(H6)
5.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C)
;
_shelx_res_checksum              93904
_olex2_submission_special_instructions 'No special instructions were received'