Alkyl-dependent self-assembly of the first red-emitting zwitterionic {Cu<sub>4</sub>I<sub>6</sub>} clusters from [alkyl-P(2-Py)<sub>3</sub>]<sup>+</sup> salts and CuI: when size matters.
Artem'ev, Alexander V.; Pritchina, Elena A.; Rakhmanova, Marianna I.; Gritsan, Nina P.; Bagryanskaya, Irina Yu; Malysheva, Svetlana F.; Belogorlova, Nataliya A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2328–2337; doi:10.1039/c8dt04328k

data_7048352
_publ_section_title
;
 Alkyl-dependent self-assembly of the first red-emitting zwitterionic
 {Cu<sub>4</sub>I<sub>6</sub>} clusters from
 [alkyl-P(2-Py)<sub>3</sub>]<sup>+</sup> salts and CuI: when size matters.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2328
_journal_page_last               2337
_journal_paper_doi               10.1039/c8dt04328k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H38 Cu4 I6 N6 P2'
_chemical_formula_sum            'C44 H38 Cu4 I6 N6 P2'
_chemical_formula_weight         1728.30
_chemical_name_systematic
;
 complex of copper(I) iodide with benzyltri(pyridin-2-yl)phosphonium iodide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-13 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                118.947(2)
_cell_angle_beta                 92.187(2)
_cell_angle_gamma                107.225(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1053(4)
_cell_length_b                   12.2864(5)
_cell_length_c                   12.3397(6)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.37
_cell_volume                     1249.98(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35481
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.568
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.485
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.372
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0398P)^2^+4.2204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4772
_reflns_number_total             5118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04328k2.cif
_cod_data_source_block           complex_4_q6
_cod_depositor_comments
'Adding full bibliography for 7048350--7048353.cif.'
_cod_database_code               7048352
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.218
_shelx_estimated_absorpt_t_max   0.407
_shelx_res_checksum              15835