Cu<sub>4</sub>I<sub>4</sub>-cubane clusters based on 10-(aryl)phenoxarsines and their luminescence.
Galimova, Milyausha F.; Zueva, Ekaterina M.; Dobrynin, Alexey B.; Samigullina, Aida I.; Musin, Rustem R.; Musina, Elvira I.; Karasik, Andrey A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 482–491; doi:10.1039/c9dt04122b

data_7702952
_publ_section_title
;
 Cu<sub>4</sub>I<sub>4</sub>-cubane clusters based on
 10-(aryl)phenoxarsines and their luminescence.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              482
_journal_page_last               491
_journal_paper_doi               10.1039/c9dt04122b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C76 H60 As4 Cu4 I4 O8'
_chemical_formula_sum            'C19 H15 As Cu I O2'
_chemical_formula_weight         540.67
_chemical_name_systematic
;
tetra-(\m^3^-iodo)-tetrakis(10-(o-methoxyphenyl)phenoxarsine)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-2017/1
_audit_update_record
;
2019-10-18 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.6406(17)
_cell_length_b                   21.6406(17)
_cell_length_c                   15.3192(15)
_cell_measurement_reflns_used    5448
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.49
_cell_volume                     7174.2(11)
_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      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_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  0.1047
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.886
_diffrn_reflns_theta_min         1.629
_exptl_absorpt_coefficient_mu    4.778
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.053
_refine_diff_density_min         -2.151
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3180
_reflns_number_total             4509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04122b2.cif
_cod_data_source_block           Mus218
_cod_depositor_comments
'Adding full bibliography for 7702948--7702952.cif.'
_cod_original_cell_volume        7174.2(13)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7702952
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              21096