A novel luminescent ionic trinuclear Cu~3~I~2~ cluster cuprous complex supported by a P^N ligand: synthesis, structure characterization, properties and TD‒DFT calculations
Zhu, Qiu-Meng; Song, Li; Chai, Wen-Xiang; Shen, Hang-Yan; Wei, Qin-Hua; Qin, Lai-Shun; Acta Crystallographica Section C 74 (2018) 62–68; doi:10.1107/S2053229617017314

data_2020980
_publ_section_title
;
 A novel luminescent ionic trinuclear Cu~3~I~2~ cluster cuprous complex
 supported by a P^N ligand: synthesis, structure characterization,
 properties and TD--DFT calculations
;
_journal_coeditor_code           OV3100
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              62
_journal_page_last               68
_journal_paper_doi               10.1107/S2053229617017314
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu3 I2 (C39 H32 N P)3] P F6'
_chemical_formula_moiety         'C51 H42 Cu3 I2 N3 P3 +, F6 P -'
_chemical_formula_sum            'C51 H42 Cu3 F6 I2 N3 P4'
_chemical_formula_weight         1379.17
_chemical_name_systematic
'Tris[\m-diphenyl(pyridin-2-yl)phosphane-\k^2^<i>P</i>:<i>N</i>]di-\m~3~-iodido-tricopper(I)(3 <i>Cu</i>---<i>Cu</i>) hexafluoridophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.012(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9310(13)
_cell_length_b                   12.4391(6)
_cell_length_c                   21.7800(11)
_cell_measurement_reflns_used    5956
_cell_measurement_temperature    171.6
_cell_measurement_theta_max      29.5479
_cell_measurement_theta_min      2.9721
_cell_volume                     5078.8(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      171.6
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24864
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.978
_exptl_absorpt_coefficient_mu    2.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0420P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                7796
_reflns_number_total             10513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3100sup1.cif
_cod_data_source_block           I
_cod_database_code               2020980
_shelxl_version_number           2.014
_cod_database_fobs_code 2020980