Luminescent Cu<sub>4</sub>I<sub>4</sub>-cubane clusters based on <i>N</i>-methyl-5,10-dihydrophenarsazines.
Galimova, Milyausha F.; Zueva, Ekaterina M.; Dobrynin, Alexey B.; Kolesnikov, Ilya E.; Musin, Rustem R.; Musina, Elvira I.; Karasik, Andrey A.; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt02344f

data_7708205
_publ_section_title
;
 Luminescent Cu<sub>4</sub>I<sub>4</sub>-cubane clusters based on
 <i>N</i>-methyl-5,10-dihydrophenarsazines.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02344f
_journal_year                    2021
_chemical_formula_sum            'C76 H60 As4 Cl4 Cu4 I4 N4'
_chemical_formula_weight         2232.52
_chemical_melting_point          551
_chemical_name_systematic
tetra-(\m3-iodo)-tetrakis(10-(4-chlorophenyl)-5,10-dihydro-5-methyl-phenarsazine)copper(I)
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-08 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.4392(13)
_cell_length_b                   25.4392(13)
_cell_length_c                   12.2009(5)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.45
_cell_volume                     7895.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_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  0.1219
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14748
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.510
_diffrn_reflns_theta_min         1.601
_exptl_absorpt_coefficient_mu    4.469
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4288
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.826
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2557
_reflns_number_total             3613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02344f2.cif
_cod_data_source_block           m1_a
_cod_original_cell_volume        7895.8(9)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7708205
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88797
_shelx_hkl_checksum              42700