A new application of terahertz time-domain absorption spectra in luminescent complexes: characterization of the C-Hπ weak interactions in Cu(I) complexes.
Sun, Zhen-Zhou; Zhu, Ning; Pan, Xun; Wang, Guo; Li, Zhong-Feng; Xin, Xiu-Lan; Han, Hong-Liang; Feng, Yue-Bing; Jin, Qiong-Hua; Yang, Yu-Ping; Yang, Wei; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10214–10224; doi:10.1039/d1dt01023a

data_7707690
_publ_section_title
;
 A new application of terahertz time-domain absorption spectra in
 luminescent complexes: characterization of the C-H\p weak interactions in
 Cu(I) complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10214
_journal_page_last               10224
_journal_paper_doi               10.1039/d1dt01023a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C45 H36 Cu N6 P2, Cl O4'
_chemical_formula_sum            'C45 H36 Cl Cu N6 O4 P2'
_chemical_formula_weight         885.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.6136(6)
_cell_angle_beta                 95.5540(7)
_cell_angle_gamma                106.3598(8)
_cell_formula_units_Z            2
_cell_length_a                   8.73042(9)
_cell_length_b                   12.10099(11)
_cell_length_c                   20.22005(13)
_cell_measurement_reflns_used    17789
_cell_measurement_temperature    98.00(10)
_cell_measurement_theta_max      73.6470
_cell_measurement_theta_min      3.8240
_cell_volume                     2030.93(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      98.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_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    -18.00  89.00   0.50    0.50    --    0.00  19.00  60.00  214
  2  \w    -17.00  89.00   0.50    0.50    --    0.00  37.00 -60.00  212
  3  \w    -89.00  10.00   0.50    0.50    --    0.00 -37.00-150.00  198
  4  \w     25.00  89.00   0.50    0.50    --    0.00  77.00 120.00  128
  5  \w    -29.00  15.00   0.50    0.50    --    0.00  77.00 120.00   88
  6  \w     57.00  88.00   0.50    0.50    --    0.00  82.00 150.00   62
  7  \w    -40.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  114
  8  \w      6.00 111.00   0.50    1.00    --   94.60 -30.00 -30.00  210
  9  \w    135.00 178.00   0.50    1.00    --   94.60  82.00-120.00   86
 10  \w      6.00 114.00   0.50    1.00    --   94.60 -45.00 120.00  216
 11  \w     48.00 113.00   0.50    1.00    --   94.60 -15.00 -60.00  130
 12  \w      7.00  45.00   0.50    1.00    --   94.60 -15.00 -60.00   76
 13  \w     52.00 123.00   0.50    1.00    --   94.60 -82.00  90.00  142
 14  \w     87.00 184.00   0.50    1.00    --   94.60  15.00 -60.00  194
 15  \w     31.00 126.00   0.50    1.00    --   94.60 -82.00 -60.00  190
 16  \w     75.00 100.00   0.50    1.00    --   94.60  82.00-120.00   50
 17  \w     81.00 114.00   0.50    1.00    --   94.60 -82.00   0.00   66
 18  \w     87.00 126.00   0.50    1.00    --   94.60 -82.00 150.00   78
 19  \w    117.00 184.00   0.50    1.00    --   94.60  30.00-120.00  134
 20  \w     52.00 112.00   0.50    1.00    --   94.60 -61.00 150.00  120
 21  \w     65.00 113.00   0.50    1.00    --   94.60  77.00 120.00   96
 22  \w    135.00 161.00   0.50    1.00    --   94.60  77.00 120.00   52
 23  \w     93.00 119.00   0.50    1.00    --   94.60 -82.00-150.00   52
 24  \w      5.00  47.00   0.50    1.00    --   94.60 -82.00-150.00   84
 25  \w     43.00  80.00   0.50    1.00    --   94.60 -82.00 150.00   74
 26  \w      5.00 101.00   0.50    1.00    --   94.60 -61.00 -60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1097966000
_diffrn_orient_matrix_UB_12      0.0283955000
_diffrn_orient_matrix_UB_13      -0.0556151000
_diffrn_orient_matrix_UB_21      0.1477899000
_diffrn_orient_matrix_UB_22      0.0441786000
_diffrn_orient_matrix_UB_23      0.0530738000
_diffrn_orient_matrix_UB_31      0.0203669000
_diffrn_orient_matrix_UB_32      -0.1224945000
_diffrn_orient_matrix_UB_33      -0.0016602000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23122
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.862
_diffrn_reflns_theta_min         3.824
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0556
_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^)+(0.1040P)^2^+1.3810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7361
_reflns_number_total             7959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01023a2.cif
_cod_data_source_block           20171229-8
_cod_depositor_comments
'Adding full bibliography for 7707686--7707690.cif.'
_cod_database_code               7707690
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H30 N2 P2 Cu1 Cl1 O4'
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C28(H28), C1(H1), C8(H8), C35(H35), C19(H19), C39(H39), C32(H32),
 C16(H16), C10(H10), C37(H37), C42(H42), C41(H41), C2(H2), C30(H30), C44(H44),
 C43(H43), C3(H3), C18(H18), C29(H29), C38(H38), C17(H17), C13(H13), C36(H36),
 C26(H26), C31(H31), C22(H22), C14(H14), C9(H9), C24(H24), C25(H25), C23(H23)
;
_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 4.658
_oxdiff_exptl_absorpt_empirical_full_min 0.321