From deep blue to green emitting and ultralong fluorescent copper(i) halide complexes containing dimethylthiophene diphosphine and PPh<sub>3</sub> ligands.
Wei, Qiong; Zhang, Rui; Liu, Li; Zhong, Xin-Xin; Wang, Lei; Li, Guang-Hua; Li, Fa-Bao; Alamry, Khalid A.; Zhao, Yi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11448–11459; doi:10.1039/c9dt01548e

data_7700439
_publ_section_title
;
 From deep blue to green emitting and ultralong fluorescent copper(i)
 halide complexes containing dimethylthiophene diphosphine and
 PPh<sub>3</sub> ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11448
_journal_page_last               11459
_journal_paper_doi               10.1039/c9dt01548e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C51 H47 Cl6 Cu I P3 S'
_chemical_formula_sum            'C51 H47 Cl6 Cu I P3 S'
_chemical_formula_weight         1188.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_audit_update_record
;
2017-08-27 deposited with the CCDC.    2019-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                85.22(3)
_cell_angle_beta                 82.56(3)
_cell_angle_gamma                89.30(3)
_cell_formula_units_Z            2
_cell_length_a                   13.619(3)
_cell_length_b                   13.693(3)
_cell_length_c                   14.331(3)
_cell_measurement_reflns_used    11872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.02
_cell_volume                     2640.8(10)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25539
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.5432
_exptl_absorpt_correction_T_min  0.4731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         11872
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0686P)^2^+4.5504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                10034
_reflns_number_total             11872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt01548e2.cif
_cod_data_source_block           sad_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700437--7700439.cif.
;
_cod_original_cell_volume        2640.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7700439