A luminescent Cu<sub>2</sub>I<sub>2</sub>P<sub>2</sub>S<sub>2</sub>-type binuclear complex and its fluorescence sensing for pyridine.
Wu, Jin Tao; Song, Li; Xu, Wen Ze; Wei, Xin Yu; Zhang, Yu Xin; Zhang, Ying Ying; Du, Xin Yang; Chai, Wen Xiang; Acta crystallographica. Section C, Structural chemistry 80 (2024) 538–544; doi:10.1107/S2053229624006983

data_2312756
_publ_section_title
;
 A luminescent Cu<sub>2</sub>I<sub>2</sub>P<sub>2</sub>S<sub>2</sub>-type
 binuclear complex and its fluorescence sensing for pyridine.
;
_journal_coeditor_code           SON3001
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              538
_journal_page_last               544
_journal_paper_doi               10.1107/S2053229624006983
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu2 I2 (C H4 N2 S1)2 (C18 H15 P)2]'
_chemical_formula_moiety         'C38 H38 Cu2 I2 N4 P2 S2'
_chemical_formula_sum            'C38 H38 Cu2 I2 N4 P2 S2'
_chemical_formula_weight         1057.66
_chemical_name_systematic
;
Di-\m-iodido-bis[(thiourea-\k<i>S</i>)(triphenylphosphine-\k<i>P</i>)copper(I)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_cell_angle_alpha                89.212(4)
_cell_angle_beta                 72.987(4)
_cell_angle_gamma                64.826(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7405(8)
_cell_length_b                   9.3363(9)
_cell_length_c                   14.3558(13)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.43
_cell_volume                     1005.50(17)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17531
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.987
_diffrn_reflns_theta_min         2.430
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.319
_refine_diff_density_min         -1.763
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0350P)^2^+4.5581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                3709
_reflns_number_total             3947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            son3001sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1005.50(16)
_cod_database_code               2312756
_shelx_estimated_absorpt_t_min   0.340
_shelx_estimated_absorpt_t_max   0.564
_cod_database_fobs_code 2312756