Tris(dimethylamino)silylium ion: structure and reactivity of a dimeric silaguanidinium
Kramer, Nina; Wadepohl, Hubert; Greb, Lutz; Chemical Communications  (2019) –; doi:10.1039/C9CC03625C

data_7123642
_publ_section_title
;
 Tris(dimethylamino)silylium ion: structure and reactivity of a dimeric
 silaguanidinium
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03625C
_journal_year                    2019
_chemical_formula_moiety         '2(C H2 Cl2), C12 H36 N6 Si2, 2(B C24 F20)'
_chemical_formula_sum            'C62 H40 B2 Cl4 F40 N6 Si2'
_chemical_formula_weight         1848.60
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                gr_nk4
_audit_creation_date             2019-02-22
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-09 deposited with the CCDC.    2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6215(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9010(2)
_cell_length_b                   22.8764(3)
_cell_length_c                   17.21509(19)
_cell_measurement_reflns_used    48010
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      69.9650
_cell_measurement_theta_min      3.1530
_cell_volume                     6970.10(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_publication_material
'encif (Wadepohl, 2009-19); encifer 1.7.x (CCDC, 2018)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2014 (Giacovazzo et al., 2014)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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    -23.00  26.00   1.00    3.00    --    0.00  38.00   0.00   49
  2  \w     40.00  72.00   1.00    3.00    --    0.00  38.00   0.00   32
  3  \w     -2.00  71.00   1.00    3.00    --    0.00  38.00-150.00   73
  4  \w    -23.00  30.00   1.00    3.00    --    0.00  38.00-180.00   53
  5  \w    -19.00  69.00   1.00    3.00    --    0.00  57.00  90.00   88
  6  \w     47.00  72.00   1.00    3.00    --    0.00  38.00-180.00   25
  7  \w    -31.00  -2.00   1.00    3.00    --   14.00 106.00 -71.93   29
  8  \w    -20.00   5.00   1.00    8.00    --   30.00 114.00  47.27   25
  9  \w    -26.00  -1.00   1.00    8.00    --   30.00 123.00 169.32   25
 10  \w     -9.00  16.00   1.00    8.00    --   34.00 102.00 102.05   25
 11  \w      6.00  31.00   1.00    8.00    --   42.00  88.00-148.63   25
 12  \w      5.00  30.00   1.00    8.00    --   42.00  90.00  68.24   25
 13  \w     12.00  37.00   1.00    8.00    --   46.00  84.00 -87.14   25
 14  \w     13.00  38.00   1.00    8.00    --   46.00  83.00  12.69   25
 15  \w     12.00  37.00   1.00    8.00    --   46.00  84.00 -48.85   25
 16  \w     12.00  38.00   1.00    8.00    --   46.00  84.00-128.64   26
 17  \w     12.00  37.00   1.00    8.00    --   46.00  84.00  39.60   25
 18  \w     13.00  38.00   1.00    8.00    --   46.00  82.00 113.20   25
 19  \w     17.00  43.00   1.00    8.00    --   50.00  82.00 129.91   26
 20  \w     18.00  43.00   1.00    8.00    --   50.00  81.00 -26.33   25
 21  \w     17.00  43.00   1.00    8.00    --   50.00  82.00 174.67   26
 22  \w     18.00  43.00   1.00    8.00    --   50.00  80.00 -86.92   25
 23  \w     18.00  43.00   1.00    8.00    --   50.00  80.00  41.22   25
 24  \w     18.00  43.00   1.00    8.00    --   50.00  80.00-111.95   25
 25  \w     19.00  44.00   1.00    8.00    --   50.00  81.00  11.62   25
 26  \w     24.00  50.00   1.00    8.00    --   54.00  77.00-150.00   26
 27  \w     23.00 111.00   1.00    8.00    --   54.00-125.00   0.00   88
 28  \w     26.00  52.00   1.00    8.00    --   54.00  77.00 101.32   26
 29  \w      1.00  91.00   1.00    8.00    --   54.00 -99.00-120.00   90
 30  \w     27.00  53.00   1.00    8.00    --   54.00  77.00-108.92   26
 31  \w     28.00  57.00   1.00    8.00    --   54.00  74.00 -68.24   29
 32  \w     25.00  51.00   1.00    8.00    --   54.00  77.00  60.00   26
 33  \w     24.00  50.00   1.00    8.00    --   54.00  77.00  90.00   26
 34  \w    -15.00  74.00   1.00    8.00    --   54.00 -57.00  90.00   89
 35  \w    -14.00  75.00   1.00    8.00    --   54.00 -57.00   0.00   89
 36  \w     28.00  54.00   1.00    8.00    --   58.00  77.00 -58.14   26
 37  \w     92.00 118.00   1.00    8.00    --   58.00  77.00 162.20   26
 38  \w     30.00  56.00   1.00    8.00    --   58.00  76.00  51.70   26
 39  \w     29.00  55.00   1.00    8.00    --   58.00  77.00 -50.82   26
 40  \w     30.00  62.00   1.00    8.00    --   58.00  74.00-153.29   32
 41  \w     29.00  55.00   1.00    8.00    --   58.00  76.00-176.85   26
 42  \w     29.00  54.00   1.00    8.00    --   58.00  75.00 140.00   25
 43  \w     31.00  57.00   1.00    8.00    --   58.00  73.00 110.47   26
 44  \w     28.00  54.00   1.00    8.00    --   58.00  77.00 162.20   26
 45  \w     31.00  71.00   1.00    8.00    --   58.00  75.00-142.28   40
 46  \w     29.00  55.00   1.00    8.00    --   58.00  76.00  -5.32   26
 47  \w     28.00  54.00   1.00    8.00    --   58.00  77.00-103.71   26
 48  \w     29.00  55.00   1.00    8.00    --   58.00  76.00 -26.28   26
 49  \w     28.00  54.00   1.00    8.00    --   58.00  77.00  72.48   26
 50  \w     29.00  55.00   1.00    8.00    --   58.00  76.00  31.37   26
 51  \w     37.00  62.00   1.00    8.00    --   62.00  74.00 -79.87   25
 52  \w     38.00  63.00   1.00    8.00    --   62.00  69.00 -89.55   25
 53  \w     33.00  59.00   1.00    8.00    --   62.00  76.00 -17.34   26
 54  \w     75.00 102.00   1.00    8.00    --   62.00  77.00  29.87   27
 55  \w     33.00  59.00   1.00    8.00    --   62.00  77.00  29.87   26
 56  \w     38.00  64.00   1.00    8.00    --   62.00  72.00  68.49   26
 57  \w     33.00  58.00   1.00    8.00    --   62.00  77.00-138.81   25
 58  \w     35.00  61.00   1.00    8.00    --   62.00  76.00 -63.62   26
 59  \w     32.00  58.00   1.00    8.00    --   62.00  77.00   5.01   26
 60  \w     41.00  67.00   1.00    8.00    --   66.00  75.00-176.30   26
 61  \w     37.00  63.00   1.00    8.00    --   66.00  77.00 163.03   26
 62  \w     40.00  69.00   1.00    8.00    --   66.00  72.00  43.97   29
 63  \w     42.00  72.00   1.00    8.00    --   66.00  72.00 -64.10   30
 64  \w     83.00 132.00   1.00    8.00    --   66.00  76.00 103.69   49
 65  \w     42.00  73.00   1.00    8.00    --   66.00  71.00 153.38   31
 66  \w     41.00  67.00   1.00    8.00    --   66.00  70.00-129.77   26
 67  \w     37.00  75.00   1.00    8.00    --   66.00  76.00 103.69   38
 68  \w     38.00  64.00   1.00    8.00    --   66.00  75.00 135.45   26
 69  \w     46.00  97.00   1.00    8.00    --   70.00  67.00  69.69   51
 70  \w     43.00  69.00   1.00    8.00    --   70.00  73.00-124.82   26
 71  \w     49.00  79.00   1.00    8.00    --   70.00  72.00 129.45   30
 72  \w     45.00  74.00   1.00    8.00    --   70.00  71.00 173.88   29
 73  \w     42.00  68.00   1.00    8.00    --   70.00  75.00 -96.00   26
 74  \w     42.00  67.00   1.00    8.00    --   70.00  74.00   4.20   25
 75  \w     40.00  66.00   1.00    8.00    --   70.00  77.00 -64.89   26
 76  \w    113.00 138.00   1.00    8.00    --   70.00  67.00  69.69   25
 77  \w     48.00 143.00   1.00    8.00    --   74.00  74.00 106.63   95
 78  \w     49.00  76.00   1.00    8.00    --   74.00  73.00 -69.53   27
 79  \w     54.00 124.00   1.00    8.00    --   74.00  69.00   0.52   70
 80  \w     47.00  77.00   1.00    8.00    --   74.00  72.00  38.86   30
 81  \w     51.00  92.00   1.00    8.00    --   74.00  69.00-176.48   41
 82  \w     48.00  74.00   1.00    8.00    --   74.00  76.00-129.83   26
 83  \w     51.00  77.00   1.00    8.00    --   74.00  65.00-150.67   26
 84  \w     49.00  75.00   1.00    8.00    --   78.00  77.00 -41.57   26
 85  \w     55.00  87.00   1.00    8.00    --   78.00  66.00-164.38   32
 86  \w     51.00  98.00   1.00    8.00    --   78.00  75.00 -55.42   47
 87  \w     48.00  76.00   1.00    8.00    --   78.00  77.00 -29.00   28
 88  \w     55.00  81.00   1.00    8.00    --   78.00  68.00-148.02   26
 89  \w     58.00 112.00   1.00   18.00    --   82.00  68.00-124.87   54
 90  \w     60.00  97.00   1.00   18.00    --   82.00  70.00 174.29   37
 91  \w     53.00 152.00   1.00   18.00    --   82.00  76.00  28.77   99
 92  \w     55.00  80.00   1.00   18.00    --   82.00  72.00  60.14   25
 93  \w     54.00  81.00   1.00   18.00    --   82.00  74.00  78.77   27
 94  \w     53.00  86.00   1.00   18.00    --   82.00  76.00 138.45   33
 95  \w     54.00  81.00   1.00   18.00    --   82.00  74.00 162.80   27
 96  \w     59.00  97.00   1.00   18.00    --   82.00  66.00 -87.03   38
 97  \w     62.00  89.00   1.00   18.00    --   82.00  61.00  63.07   27
 98  \w     57.00  92.00   1.00   18.00    --   86.00  75.00 -86.96   35
 99  \w     56.00  86.00   1.00   18.00    --   86.00  77.00 115.67   30
100  \w     74.00 120.00   1.00   18.00    --   86.00  65.00   1.49   46
101  \w     63.00 108.00   1.00   18.00    --   86.00  65.00 -37.44   45
102  \w     66.00  92.00   1.00   18.00    --   86.00  51.00-142.42   26
103  \w     65.00 109.00   1.00   18.00    --   86.00  61.00-135.07   44
104  \w     64.00  92.00   1.00   18.00    --   90.00  70.00 150.66   28
105  \w     69.00  95.00   1.00   18.00    --   90.00  62.00  55.92   26
106  \w     61.00  87.00   1.00   18.00    --   90.00  75.00 136.90   26
107  \w     73.00 157.00   1.00   18.00    --   90.00  54.00 110.16   84
108  \w     62.00  88.00   1.00   18.00    --   90.00  75.00  67.66   26
109  \w     64.00  90.00   1.00   18.00    --   90.00  72.00  56.97   26
110  \w     61.00  87.00   1.00   18.00    --   90.00  76.00 101.03   26
111  \w     63.00  97.00   1.00   18.00    --   90.00  71.00 -13.13   34
112  \w     67.00 115.00   1.00   18.00    --   94.00  72.00-124.24   48
113  \w     72.00  98.00   1.00   18.00    --   94.00  65.00-163.55   26
114  \w     68.00 118.00   1.00   18.00    --   98.00  77.00 -25.96   50
115  \w     71.00 119.00   1.00   18.00    --   98.00  71.00  -1.41   48
116  \w     75.00 101.00   1.00   18.00    --  102.00  73.00  59.53   26
117  \w     75.00 101.00   1.00   18.00    --  102.00  71.00 158.43   26
118  \w     80.00 106.00   1.00   18.00    --  102.00  66.00 171.67   26
119  \w     78.00 104.00   1.00   18.00    --  102.00  68.00  22.82   26
120  \w     79.00 146.00   1.00   18.00    --  106.00  74.00 170.57   67
121  \w     42.00 130.00   1.00   18.00    --  108.00 -64.00  90.00   88
122  \w     86.00 112.00   1.00   18.00    --  108.00  64.00-150.00   26
123  \w     79.00 176.00   1.00   18.00    --  108.00  77.00-180.00   97
124  \w     78.00 177.00   1.00   18.00    --  108.00  77.00  60.00   99
125  \w     78.00 104.00   1.00   18.00    --  108.00  77.00-120.00   26
126  \w     78.00 104.00   1.00   18.00    --  108.00  77.00 -60.00   26
127  \w     79.00 164.00   1.00   18.00    --  108.00  77.00  30.00   85
128  \w     78.00 104.00   1.00   18.00    --  108.00  77.00 120.00   26
129  \w     78.00 103.00   1.00   18.00    --  108.00  77.00   0.00   25
130  \w    139.00 165.00   1.00   18.00    --  108.00  77.00 -90.00   26
131  \w     78.00 104.00   1.00   18.00    --  108.00  77.00 -90.00   26
132  \w     80.00 107.00   1.00   18.00    --  108.00  77.00-150.00   27
133  \w     77.00 109.00   1.00   18.00    --  108.00 -92.00  30.00   32
134  \w     38.00  64.00   1.00   18.00    --  108.00 -92.00  30.00   26
135  \w     46.00 112.00   1.00   18.00    --  108.00-111.00 -60.00   66
136  \w    123.00 170.00   1.00   18.00    --  108.00 111.00-180.00   47
137  \w     78.00 104.00   1.00   18.00    --  108.00  77.00  90.00   26
138  \w     78.00 104.00   1.00   18.00    --  108.00 -92.00-180.00   26
139  \w     46.00  72.00   1.00   18.00    --  108.00 -92.00-180.00   26
140  \w    105.00 166.00   1.00   18.00    --  108.00 111.00-150.00   61
141  \w     46.00  73.00   1.00   18.00    --  108.00 -92.00-120.00   27
142  \w     36.00 101.00   1.00   18.00    --  108.00 -92.00 -30.00   65
143  \w     71.00 113.00   1.00   18.00    --  108.00-111.00 150.00   42
144  \w     82.00 167.00   1.00   18.00    --  108.00  71.00 -32.90   85
145  \w     82.00 177.00   1.00   18.00    --  108.00  70.00 136.07   95
146  \w     85.00 170.00   1.00   18.00    --  108.00  66.00 -66.99   85
147  \w     85.00 149.00   1.00   18.00    --  108.00  38.00 -60.00   64
148  \w     83.00 137.00   1.00   18.00    --  108.00  38.00-120.00   54
149  \w     85.00 174.00   1.00   18.00    --  108.00  64.00 -60.00   89
150  \w     78.00 104.00   1.00   18.00    --  108.00  77.00 150.00   26
151  \w     79.00 106.00   1.00   18.00    --  108.00  77.00 -30.00   27
152  \w     86.00 175.00   1.00   18.00    --  108.00  64.00   0.00   89
153  \w     58.00 110.00   1.00   18.00    --  108.00-111.00  30.00   52
154  \w     85.00 175.00   1.00   18.00    --  108.00  64.00 120.00   90
155  \w     86.00 143.00   1.00   18.00    --  108.00  64.00  90.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0758047000
_diffrn_orient_matrix_UB_12      -0.0298179000
_diffrn_orient_matrix_UB_13      0.0070761000
_diffrn_orient_matrix_UB_21      -0.0031990000
_diffrn_orient_matrix_UB_22      0.0329077000
_diffrn_orient_matrix_UB_23      0.0775170000
_diffrn_orient_matrix_UB_31      -0.0425785000
_diffrn_orient_matrix_UB_32      0.0506481000
_diffrn_orient_matrix_UB_33      -0.0462432000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            189925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.225
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         13371
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0734
_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^)+(0.1110P)^2^+18.1953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10854
_reflns_number_total             13371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03625c2.cif
_cod_data_source_block           gr_nk4
_cod_original_cell_volume        6970.08(14)
_cod_database_code               7123642
_audit_block_refno               3284
_audit_block_usercomment         'NK513, irregular, colourless'
_shelx_estimated_absorpt_t_max   0.734
_shelx_estimated_absorpt_t_min   0.734
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelxl_version_number           2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C101-Cl1 \\sim C101-Cl2 \\sim C102-Cl3A \\sim C102-Cl4A \\sim C103-Cl4B \\sim
C103-Cl3B
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl3A-Cl4A \\sim Cl3B-Cl4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C101 \\sim C102 \\sim C103 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim
C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C35 \\sim C36 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46
\\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C61 \\sim C62
\\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C71 \\sim C72 \\sim C73 \\sim C74
\\sim C75 \\sim C76 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86
\\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim Cl1 \\sim Cl2
\\sim Cl3A \\sim Cl4A \\sim Cl3B \\sim Cl4B: within 1A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(Cl3A) = Uanis(Cl3B)
4. Rigid body (RIGU) restrains
 C101, C102, C103, Cl1, Cl2, Cl3A, Cl4A, Cl3B, Cl4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C103)=Sof(H10H)=Sof(H10I)=Sof(Cl3B)=Sof(Cl4B)=1-FVAR(1)
 Sof(C102)=Sof(H10F)=Sof(H10G)=Sof(Cl3A)=Sof(Cl4A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C101(H10D,H10E), C102(H10F,H10G), C103(H10H,H10I)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.620
_oxdiff_exptl_absorpt_empirical_full_min 0.604
_shelx_res_checksum              93964
_cell_oxdiff_length_a            17.9108(3)
_cell_oxdiff_length_b            22.8708(4)
_cell_oxdiff_length_c            17.2111(3)
_cell_oxdiff_angle_alpha         89.9815(13)
_cell_oxdiff_angle_beta          98.6495(14)
_cell_oxdiff_angle_gamma         89.9875(14)
_cell_oxdiff_volume              6970.1(2)
_cell_oxdiff_measurement_reflns_used 48013