Design of luminescent complexes with different Cu<sub>4</sub>I<sub>4</sub> cores based on pyridyl phenoxarsines.
Galimova, Milyausha F.; Zueva, Ekaterina M.; Petrova, Maria M.; Dobrynin, Alexey B.; Kolesnikov, Ilya E.; Musina, Elvira I.; Musin, Rustem R.; Karasik, Andrey A.; Sinyashin, Oleg G.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1087–1098; doi:10.1039/d3dt03273f

data_7714744
_publ_section_title
;
 Design of luminescent complexes with different
 Cu<sub>4</sub>I<sub>4</sub> cores based on pyridyl phenoxarsines.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1087
_journal_page_last               1098
_journal_paper_doi               10.1039/d3dt03273f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C56 H45 As3 Cu4 I4 N4 O6'
_chemical_formula_weight         1856.48
_chemical_name_systematic
'Tetra-\m3-iodo-tetrakis[(\h1-As)-2-methoxy-6-(10H-phenoxarsinin-10-yl)pyridine]-tetracopper (I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-10 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.356(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9973(18)
_cell_length_b                   16.6381(12)
_cell_length_c                   17.2785(13)
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.30
_cell_volume                     5966.4(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0961
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            236865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         1.569
_exptl_absorpt_coefficient_mu    5.179
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3536
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.776
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         18284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0793
_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^)+(0.0002P)^2^+370.1436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16037
_reflns_number_total             18284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03273f2.cif
_cod_data_source_block           Mliya104_0ma
_cod_depositor_comments
'Adding full bibliography for 7714737--7714744.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714744
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              57238