New discovery in crystallography: correlation of terahertz time-domain spectra with crystal structures and photoluminescence properties of mononuclear/binuclear diimine–Cu(i)-phosphine complexes
Zhu, Ning; Wang, Guo; Lin, Sen; Li, Zhong-Feng; Xin, Xiu-Lan; Yang, Yu-Ping; Liu, Min; Jin, Qiong-Hua; CrystEngComm 21 (2019) 4275–; doi:10.1039/C9CE00729F

data_7232903
_publ_section_title
;
 New discovery in crystallography: correlation of terahertz time-domain
 spectra with crystal structures and photoluminescence properties of
 mononuclear/binuclear diimine--Cu(i)-phosphine complexes
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4275
_journal_paper_doi               10.1039/C9CE00729F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C54 H40 Cu N4 P2, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C56 H44 Cu F3 N4 O4 P2 S'
_chemical_formula_weight         1051.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-22
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                74.306(3)
_cell_angle_beta                 79.899(3)
_cell_angle_gamma                70.639(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7793(5)
_cell_length_b                   14.5171(5)
_cell_length_c                   17.3228(6)
_cell_measurement_reflns_used    10219
_cell_measurement_temperature    103.7
_cell_measurement_theta_max      29.1253
_cell_measurement_theta_min      2.9978
_cell_volume                     2451.12(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      103.7
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -85.00  -43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9046  -77.0000 -150.0000 42

  2 omega    6.00   51.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -77.0000 -150.0000 45

  3 omega   26.00   53.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390   77.0000   30.0000 27

  4 omega  -50.00   47.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -37.0000 -120.0000 97

  5 omega   -6.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390   77.0000  150.0000 97

  6 omega  -47.00  -22.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -37.0000    0.0000 25

  7 omega  -43.00   49.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390  -77.0000   30.0000 92

  8 omega   -3.00   59.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1390   77.0000  -30.0000 62
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0621742000
_diffrn_orient_matrix_UB_12      0.0064777000
_diffrn_orient_matrix_UB_13      0.0006195000
_diffrn_orient_matrix_UB_21      0.0249536000
_diffrn_orient_matrix_UB_22      -0.0515381000
_diffrn_orient_matrix_UB_23      0.0187038000
_diffrn_orient_matrix_UB_31      0.0204865000
_diffrn_orient_matrix_UB_32      -0.0114890000
_diffrn_orient_matrix_UB_33      -0.0383913000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+1.8891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                8453
_reflns_number_total             9626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00729f2.cif
_cod_data_source_block           exp_4046
_cod_depositor_comments
'Adding full bibliography for 7232899--7232908.cif.'
_cod_original_cell_volume        2451.11(17)
_cod_database_code               7232903
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32