Magnesium cations as templates for the self-assembly of supramolecular luminescent {Mg@[B<sub>18</sub>φ<sub>34-35</sub>]}-clusters.
Volkov, Sergey; Yukhno, Valentina; Banaru, Alexander; Deyneko, Dina; Aksenov, Sergey; Charkin, Dmitri; Povolotskiy, Alexey; Savchenko, Yevgeny; Antonov, Andrey; Krzhizhanovskaya, Maria; Ugolkov, Valery; Firsova, Vera; Vaitieva, Yulia; Boldyrev, Kirill; Bubnova, Rimma; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8112–8117; doi:10.1039/d3dt04048h

data_7715886
_publ_section_title
;
 Magnesium cations as templates for the self-assembly of supramolecular
 luminescent {Mg@[B<sub>18</sub>&#x3c6;<sub>34-35</sub>]}-clusters.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8112
_journal_page_last               8117
_journal_paper_doi               10.1039/d3dt04048h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'B17 Mg O30, 1[C12H43N4]'
_chemical_formula_sum            'C12 H43 B17 Mg N4 O30'
_chemical_formula_weight         931.58
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-05
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0492(4)
_cell_length_b                   14.0492(4)
_cell_length_c                   10.1802(3)
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1690
_cell_measurement_theta_min      2.0300
_cell_volume                     2009.37(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      4.00  31.00   0.50   73.00    --    6.30 -96.00 146.00   54
  2  \w      0.00  27.00   0.50   73.00    --    6.30  96.00-104.00   54
  3  \w    -19.00   8.00   0.50   73.00    --   -6.61  96.00-104.00   54
  4  \w    -29.00  12.00   0.50   73.00    --   -6.61 -96.00 146.00   82
  5  \w    -22.00  30.00   0.50   73.00    --    6.30 -99.00  60.00  104
  6  \w    -65.00  13.00   0.50   73.00    --    6.30 -38.00  90.00  156
  7  \w    -23.00  33.00   0.50   73.00    --    6.30 -99.00-180.00  112
  8  \w     -9.00  64.00   0.50   73.00    --   -6.61  38.00 -90.00  146
  9  \w    -22.00  23.00   0.50   73.00    --   -6.61 -99.00 -30.00   90
 10  \w    -17.00  22.00   0.50   73.00    --   -6.61  38.00   0.00   78
 11  \w    -67.00   3.00   0.50   73.00    --   -6.61 -38.00 150.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0195091000
_diffrn_orient_matrix_UB_12      -0.0447699000
_diffrn_orient_matrix_UB_13      0.0176517000
_diffrn_orient_matrix_UB_21      -0.0451641000
_diffrn_orient_matrix_UB_22      -0.0147602000
_diffrn_orient_matrix_UB_23      0.0235935000
_diffrn_orient_matrix_UB_31      -0.0114468000
_diffrn_orient_matrix_UB_32      -0.0180170000
_diffrn_orient_matrix_UB_33      -0.0631311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28549
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.248
_diffrn_reflns_theta_max         24.248
_diffrn_reflns_theta_min         2.050
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       prizm
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0855P)^2^+1.9018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1364
_reflns_number_total             1630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04048h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715886--7715891.cif.'
_cod_original_cell_volume        2009.37(12)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7715886
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C12 H43 B17 Mg N4 O30'
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
;
_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              88728
_shelx_fab_checksum              24625
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.857
_oxdiff_exptl_absorpt_empirical_full_min 0.184