(3a-Methyl-1a-trimethylsilanyl-hexahydro-4,5-diaza-cyclopropa[c]pentalen-5-yl) -phenyl-methanone
Gelbrich, Thomas; Patient, Lee; Hursthouse, Michael B.; Kilburn, Jeremy D.; Crystal Structure Report Archive  (2001) 532–; doi:

data_1519334
_publ_section_title
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 (3a-Methyl-1a-trimethylsilanyl-hexahydro-4,5-diaza-cyclopropa[c]pentalen-5-yl)
 -phenyl-methanone
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              532
_journal_year                    2001
_chemical_formula_sum            'C18 H26 N2 O Si'
_chemical_formula_weight         314.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2704(8)
_cell_length_b                   7.5887(2)
_cell_length_c                   11.2915(3)
_cell_measurement_reflns_used    10582
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.94
_cell_volume                     1781.22(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10582
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                2072
_reflns_number_total             3150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-532.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Gelbrich, Thomas and Patient, Lee and Hursthouse, Michael B. and 
Kilburn, Jeremy D. (2001) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/532)

More at:
http://ecrystals.chem.soton.ac.uk/532/
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1519334