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_7700438
_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_sum            'C48 H41 Cl Cu P3 S'
_chemical_formula_weight         841.77
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-19 deposited with the CCDC.    2019-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.569(2)
_cell_length_b                   22.220(4)
_cell_length_c                   17.811(4)
_cell_measurement_reflns_used    26740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.435
_cell_measurement_theta_min      3.01
_cell_volume                     4165.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  IP
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39318
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.787
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0382P)^2^+1.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                7486
_reflns_number_total             9465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt01548e2.cif
_cod_data_source_block           wq10s2cl1
_cod_depositor_comments
'Adding full bibliography for 7700437--7700439.cif.'
_cod_original_cell_volume        4166.0(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7700438