Pnictogen-Silicon Analogues of Benzene.
Seitz, Andreas E.; Eckhardt, Maria; Erlebach, Andreas; Peresypkina, Eugenia V.; Sierka, Marek; Scheer, Manfred; Journal of the American Chemical Society 138 (2016) 10433–10436; doi:10.1021/jacs.6b07389

data_4130842
_publ_section_title
;
 Pnictogen-Silicon Analogues of Benzene.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10433
_journal_page_last               10436
_journal_paper_doi               10.1021/jacs.6b07389
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C30 H46 As2 N4 Si2, 2(C6 D6)'
_chemical_formula_sum            'C42 H46 As2 D12 N4 Si2'
_chemical_formula_weight         837.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-01-23
_audit_creation_method
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_cell_angle_alpha                69.954(6)
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_cell_angle_gamma                86.516(5)
_cell_formula_units_Z            1
_cell_length_a                   9.2900(6)
_cell_length_b                   9.9536(6)
_cell_length_c                   12.5142(8)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      66.3870
_cell_measurement_theta_min      4.6970
_cell_volume                     1060.50(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega  -40.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337  -19.0000  -60.0000 121

  2 omega   64.00  152.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  -60.0000 88

  3 omega  111.00  170.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -60.0000 59

  4 omega  115.00  158.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 43

  5 omega   87.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 26

  6 omega   74.00  112.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   60.0000 38

  7 omega   90.00  120.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000  146.4901 30

  8 omega   37.00  126.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000   67.7935 89

  9 omega   73.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 51

 10 omega   63.00  102.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -60.0000 39

 11 omega   70.00  100.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 30

 12 omega   41.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   38.0000  120.0000 68

 13 omega   31.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 37

 14 omega   17.00   43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000  146.4901 26

 15 omega   20.00   64.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000   60.0000 44

 16 omega   18.00   61.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  -60.0000 43

 17 omega   22.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -90.0000 46

 18 omega   46.00  130.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -74.2201 84

 19 omega   17.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -120.0000 59

 20 omega   15.00   64.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -150.0000 49

 21 omega  -96.00  -20.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5337  125.0000  150.0000 76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1117801000
_diffrn_orient_matrix_UB_12      0.0073731000
_diffrn_orient_matrix_UB_13      -0.1128477000
_diffrn_orient_matrix_UB_21      0.1208025000
_diffrn_orient_matrix_UB_22      -0.0574650000
_diffrn_orient_matrix_UB_23      0.0704246000
_diffrn_orient_matrix_UB_31      -0.0425069000
_diffrn_orient_matrix_UB_32      -0.1542548000
_diffrn_orient_matrix_UB_33      0.0168221000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7818
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.813
_diffrn_reflns_theta_max         66.813
_diffrn_reflns_theta_min         3.847
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  0.842
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_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description
;
;
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.1836
_exptl_crystal_size_mid          0.1289
_exptl_crystal_size_min          0.1169
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0397P)^2^+0.1684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0791
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_reflns_number_gt                3417
_reflns_number_total             3713
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_cod_data_source_block           sean276
_cod_original_cell_volume        1060.50(13)
_cod_database_code               4130842
_chemical_oxdiff_formula         C42D12H46As2N4Si2
_chemical_oxdiff_usercomment     'orange block'
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C18(D18), C4(H4), C6(H6), C19(D19), C16(D16),
 C21(D21), C20(D20), C17(D17)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'