<i>N</i>^2^-(2,6-Dibromo-4-nitrophenyl)-<i>N</i>^1^,<i>N</i>^1^-diethyl-2-(triisopropylsilyl)ethanamidine
Constable, Edwin C.; Gusmeroli, D.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Acta Crystallographica Section E 62 (2006) o2297–o2299; doi:10.1107/S1600536806016886

data_2209301
_publ_section_title
<i>N</i>^2^-(2,6-Dibromo-4-nitrophenyl)-<i>N</i>^1^,<i>N</i>^1^-diethyl-2-(triisopropylsilyl)ethanamidine
_journal_coeditor_code           SG2025
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2297
_journal_page_last               o2299
_journal_paper_doi               10.1107/S1600536806016886
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H35 Br2 N3 O2 Si1'
_chemical_formula_moiety         'C21 H35 Br2 N3 O2 Si1'
_chemical_formula_sum            'C21 H35 Br2 N3 O2 Si'
_chemical_formula_weight         549.42
_chemical_name_systematic
;
N^2^-(2,6-Dibromo-4-nitrophenyl)-N^1^,N^1^-diethyl-2-
(triisopropylsilyl)ethanamidine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                84.5138(9)
_cell_angle_beta                 88.4554(8)
_cell_angle_gamma                78.6724(8)
_cell_formula_units_Z            2
_cell_length_a                   9.5058(2)
_cell_length_b                   10.5180(2)
_cell_length_c                   12.7195(2)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     1241.19(4)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 1997--2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11254
_diffrn_reflns_theta_full        27.480
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.608
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       59.(2)
_refine_ls_extinction_method     'Larson (1970) equation 22'
_refine_ls_goodness_of_fit_ref   1.0200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.000671
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince,
1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are: 0.109 -0.105 -0.515E-01 -0.758E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0305
_refine_ls_wR_factor_gt          0.0220
_refine_ls_wR_factor_ref         0.0220
_reflns_number_gt                4137
_reflns_number_total             5691
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sg2025.cif
_cod_data_source_block           IV
_cod_original_formula_sum        'C21 H35 Br2 N3 O2 Si1'
_cod_database_code               2209301
_cod_database_fobs_code          2209301