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_7232907
_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_sum            'C58 H42 Cu F3 N4 O4 P2 S'
_chemical_formula_weight         1073.49
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.478(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.738(2)
_cell_length_b                   16.3930(14)
_cell_length_c                   27.278(3)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.509
_cell_measurement_theta_min      2.361
_cell_volume                     11619.7(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
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_diffrn_reflns_limit_l_max       32
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_diffrn_reflns_number            28423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.485
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.8182
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         10247
_refine_ls_number_restraints     886
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0811
_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^)+(0.1263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5395
_reflns_number_total             10247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00729f2.cif
_cod_data_source_block           180918c_sq
_cod_depositor_comments
'Adding full bibliography for 7232899--7232908.cif.'
_cod_database_code               7232907
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.818
_shelx_res_checksum              58816
_shelx_fab_checksum              1809