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_7048353
_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         'C36 H38 Cu4 I6 N6 P2'
_chemical_formula_sum            'C36 H38 Cu4 I6 N6 P2'
_chemical_formula_weight         1632.22
_chemical_name_systematic
;
 complex of copper(I) iodide with propyltri(pyridin-2-yl)phosphonium iodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 114.1870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5747(6)
_cell_length_b                   12.1144(4)
_cell_length_c                   17.7008(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.51
_cell_volume                     4611.4(2)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         3.091
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.940
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+13.8886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0447
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5841
_reflns_number_total             6339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04328k2.cif
_cod_data_source_block           complex_2_m2
_cod_depositor_comments
'Adding full bibliography for 7048350--7048353.cif.'
_cod_database_code               7048353
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.200
_shelx_estimated_absorpt_t_max   0.269
_shelx_res_checksum              1966