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_7232906
_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 H38 Cu N4 O P2, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C56 H42 Cu F3 N4 O5 P2 S'
_chemical_formula_weight         1065.48
_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             2016-04-12
_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                94.343(2)
_cell_angle_beta                 92.474(3)
_cell_angle_gamma                106.148(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8914(4)
_cell_length_b                   12.2427(3)
_cell_length_c                   19.0740(7)
_cell_measurement_reflns_used    7912
_cell_measurement_temperature    102.3
_cell_measurement_theta_max      29.5831
_cell_measurement_theta_min      3.0419
_cell_volume                     2430.49(15)
_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      102.3
_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  -76.00  -21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.5222  -37.0000  -30.0000 55

  2 omega  -33.00   -7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.5222  -37.0000  -90.0000 26

  3 omega  -24.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.5222  -98.0000   88.0000 45

  4 omega   14.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8347   37.0000 -180.0000 74

  5 omega  -42.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8347  -37.0000   30.0000 80

  6 omega   -7.00   60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8347   77.0000 -120.0000 67

  7 omega   18.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8347   77.0000  -60.0000 65
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0400944000
_diffrn_orient_matrix_UB_12      0.0167457000
_diffrn_orient_matrix_UB_13      -0.0279238000
_diffrn_orient_matrix_UB_21      0.0538766000
_diffrn_orient_matrix_UB_22      -0.0021010000
_diffrn_orient_matrix_UB_23      0.0215452000
_diffrn_orient_matrix_UB_31      -0.0104325000
_diffrn_orient_matrix_UB_32      -0.0582006000
_diffrn_orient_matrix_UB_33      -0.0123747000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19760
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96513
_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    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0468P)^2^+3.3891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                8299
_reflns_number_total             9547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00729f2.cif
_cod_data_source_block           exp_3987
_cod_depositor_comments
'Adding full bibliography for 7232899--7232908.cif.'
_cod_original_cell_volume        2430.49(14)
_cod_database_code               7232906
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32