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_7702949
_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         'C72 H48 As4 Cu4 F4 I4 O4'
_chemical_formula_sum            'C72 H48 As4 Cu4 F4 I4 O4'
_chemical_formula_weight         2114.54
_chemical_name_systematic
;
tetra-(\m^3^-iodo)-tetrakis(10-(p-fluorophenyl)phenoxarsine)copper(I)
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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            2
_cell_length_a                   16.4495(7)
_cell_length_b                   16.4495(7)
_cell_length_c                   12.6800(5)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.48
_cell_volume                     3431.0(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0583
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.564
_diffrn_reflns_theta_min         3.202
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 1699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.066(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0001P)^2^+57.0236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4019
_reflns_number_total             4348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04122b2.cif
_cod_data_source_block           milya24_0m_a
_cod_depositor_comments
'Adding full bibliography for 7702948--7702952.cif.'
_cod_original_cell_volume        3431.0(3)
_cod_database_code               7702949
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.506
_shelx_estimated_absorpt_t_min   0.265
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C13A) = Uanis(C14A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) =
Uanis(C18A)
Uanis(C17B) = Uanis(C18B) = Uanis(C13B) = Uanis(C14B) = Uanis(C15B) =
Uanis(C16B)
Uanis(C12A) = Uanis(C13B)
Uanis(C12A) = Uanis(C7A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A)
Uanis(C1B) = Uanis(C2B) = Uanis(C3B) = Uanis(C4B) = Uanis(C5B) = Uanis(C6B)
Uanis(C11B) = Uanis(C12B) = Uanis(C7B) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B)
Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) = Uanis(C6A) = Uanis(C1A)
4. Others
 Sof(F1A)=Sof(C13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(O1B)=Sof(C1B)=Sof(C2B)=Sof(H2B)=
 Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C11B)=
 Sof(H11B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=
 Sof(C12B)=1-FVAR(1)
 Sof(F1B)=Sof(O1A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C11A)=Sof(H11A)=Sof(C7A)=Sof(C8A)=
 Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=FVAR(1)
5.a Free rotating group:
 C2A(C1A,C3A,C4A,C5A,C6A), C11A(C7A,C8A,C9A,C10A,C12A), F1A(C13B,C14B,C15B,
 C16B,C17B,C18B), C1B(C2B,C3B,C4B,C5B,C6B), C11B(C7B,C8B,C9B,C10B,C12B)
5.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C11A(H11A), C8A(H8A), C9A(H9A),
 C10A(H10A), C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A), C14B(H14B),
 C15B(H15B), C17B(H17B), C18B(H18B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C11B(H11B), C8B(H8B), C9B(H9B), C10B(H10B)
;
_shelx_res_checksum              54976
_olex2_submission_special_instructions 'No special instructions were received'