#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/45/7004541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004541
loop_
_publ_author_name
'Woski, Markus'
'Berger, Raphael J. F.'
'Mitzel, Norbert W.'
_publ_section_title
;
 On the presence or absence of geminal Si⋯N interactions
 (α-effect) in pentafluorophenylsilyl compounds with SiCN, SiNN and
 SiON backbones
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5652
_journal_page_last               5658
_journal_paper_doi               10.1039/b808388f
_journal_year                    2008
_chemical_formula_sum            'C9 H8 F7 N Si'
_chemical_formula_weight         291.25
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.54(3)
_cell_angle_beta                 80.39(3)
_cell_angle_gamma                74.53(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8972(12)
_cell_length_b                   10.326(2)
_cell_length_c                   10.892(2)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      4.99
_cell_volume                     593.1(2)
_computing_cell_refinement       'X-AREA (STOE 2003)'
_computing_data_collection       'STOE IPDS-1'
_computing_data_reduction        'X-AREA (STOE 2003)'
_computing_molecular_graphics    'SHELXTL 5.01'
_computing_publication_material  'SHELXTL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7718
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         4.99
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0811
_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/[σ²(Fo²)+(0.0513P)²+0.9367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                1681
_reflns_number_total             2020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808388f.txt
_cod_data_source_block           markus23
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si 0.2685(2) 0.86837(12) 0.90696(11) 0.0498(4) Uani 1 1 d . . .
F3 F 0.0525(5) 0.7788(3) 0.7181(3) 0.0660(8) Uani 1 1 d . . .
F4 F 0.2353(6) 0.5719(3) 0.6143(3) 0.0803(10) Uani 1 1 d . . .
F7 F 0.7297(5) 0.6444(3) 0.9505(3) 0.0679(8) Uani 1 1 d . . .
F5 F 0.6694(7) 0.4031(3) 0.6733(3) 0.0869(11) Uani 1 1 d . . .
F2 F -0.0032(6) 0.9013(4) 0.9168(4) 0.0837(10) Uani 1 1 d . . .
F1 F 0.3372(7) 0.8109(4) 1.0536(3) 0.0877(11) Uani 1 1 d . . .
N N 0.3631(7) 1.0578(4) 0.6712(3) 0.0515(9) Uani 1 1 d . . .
C4 C 0.3829(7) 0.7187(4) 0.8396(3) 0.0414(9) Uani 1 1 d . . .
F6 F 0.9137(6) 0.4392(3) 0.8438(3) 0.0834(10) Uani 1 1 d . . .
C5 C 0.2643(8) 0.6948(4) 0.7529(4) 0.0442(9) Uani 1 1 d . . .
C6 C 0.3567(9) 0.5895(5) 0.6983(4) 0.0540(11) Uani 1 1 d . . .
C9 C 0.6018(8) 0.6289(4) 0.8673(4) 0.0463(10) Uani 1 1 d . . .
C8 C 0.7001(8) 0.5239(5) 0.8136(4) 0.0551(11) Uani 1 1 d . . .
C7 C 0.5762(9) 0.5039(4) 0.7281(4) 0.0556(12) Uani 1 1 d . . .
C3 C 0.4069(12) 1.0183(6) 0.8124(5) 0.0697(14) Uani 1 1 d . . .
H3A H 0.3386 1.0986 0.8431 0.084 Uiso 1 1 calc R . .
H3B H 0.5750 0.9908 0.8228 0.084 Uiso 1 1 calc R . .
C2 C 0.5698(15) 1.1009(9) 0.5919(8) 0.108(2) Uani 1 1 d . . .
H2A H 0.5519 1.1208 0.5004 0.162 Uiso 1 1 calc R . .
H2B H 0.7067 1.0255 0.6191 0.162 Uiso 1 1 calc R . .
H2C H 0.5883 1.1852 0.6036 0.162 Uiso 1 1 calc R . .
C1 C 0.1585(17) 1.1690(9) 0.6352(12) 0.148(4) Uani 1 1 d . . .
H1B H 0.1402 1.1939 0.5428 0.222 Uiso 1 1 calc R . .
H1A H 0.1748 1.2511 0.6519 0.222 Uiso 1 1 calc R . .
H1C H 0.0223 1.1373 0.6865 0.222 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Si F1 105.2(2) . . ?
F2 Si C3 116.4(3) . . ?
F1 Si C3 108.6(2) . . ?
F2 Si C4 108.40(18) . . ?
F1 Si C4 107.25(18) . . ?
C3 Si C4 110.4(2) . . ?
C1 N C2 110.6(7) . . ?
C1 N C3 112.1(6) . . ?
C2 N C3 107.4(5) . . ?
C9 C4 C5 115.2(4) . . ?
C9 C4 Si 121.3(3) . . ?
C5 C4 Si 123.4(3) . . ?
F3 C5 C6 117.9(4) . . ?
F3 C5 C4 119.4(4) . . ?
C6 C5 C4 122.7(4) . . ?
F4 C6 C7 120.0(4) . . ?
F4 C6 C5 120.2(4) . . ?
C7 C6 C5 119.7(4) . . ?
F7 C9 C8 117.1(4) . . ?
F7 C9 C4 119.3(4) . . ?
C8 C9 C4 123.6(4) . . ?
F6 C8 C9 121.2(4) . . ?
F6 C8 C7 119.5(4) . . ?
C9 C8 C7 119.3(4) . . ?
F5 C7 C6 120.1(4) . . ?
F5 C7 C8 120.4(5) . . ?
C6 C7 C8 119.5(4) . . ?
N C3 Si 107.0(3) . . ?
N C3 H3A 110.3 . . ?
Si C3 H3A 110.3 . . ?
N C3 H3B 110.3 . . ?
Si C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
N C2 H2A 109.5 . . ?
N C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N C1 H1B 109.5 . . ?
N C1 H1A 109.5 . . ?
H1B C1 H1A 109.5 . . ?
N C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si F2 1.540(4) . ?
Si F1 1.569(3) . ?
Si C3 1.831(5) . ?
Si C4 1.868(4) . ?
F3 C5 1.340(5) . ?
F4 C6 1.339(5) . ?
F7 C9 1.347(5) . ?
F5 C7 1.336(5) . ?
N C1 1.421(8) . ?
N C2 1.445(8) . ?
N C3 1.488(6) . ?
C4 C9 1.380(6) . ?
C4 C5 1.388(5) . ?
F6 C8 1.342(5) . ?
C5 C6 1.372(6) . ?
C6 C7 1.372(7) . ?
C9 C8 1.367(6) . ?
C8 C7 1.375(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 Si C4 C9 -153.8(3) . . . . ?
F1 Si C4 C9 -40.6(4) . . . . ?
C3 Si C4 C9 77.6(4) . . . . ?
F2 Si C4 C5 30.4(4) . . . . ?
F1 Si C4 C5 143.5(3) . . . . ?
C3 Si C4 C5 -98.3(4) . . . . ?
C9 C4 C5 F3 -178.6(3) . . . . ?
Si C4 C5 F3 -2.6(5) . . . . ?
C9 C4 C5 C6 0.1(6) . . . . ?
Si C4 C5 C6 176.2(3) . . . . ?
F3 C5 C6 F4 -0.7(6) . . . . ?
C4 C5 C6 F4 -179.4(4) . . . . ?
F3 C5 C6 C7 178.0(4) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C5 C4 C9 F7 180.0(3) . . . . ?
Si C4 C9 F7 3.8(5) . . . . ?
C5 C4 C9 C8 0.6(6) . . . . ?
Si C4 C9 C8 -175.5(3) . . . . ?
F7 C9 C8 F6 0.7(6) . . . . ?
C4 C9 C8 F6 -179.9(4) . . . . ?
F7 C9 C8 C7 179.9(4) . . . . ?
C4 C9 C8 C7 -0.7(6) . . . . ?
F4 C6 C7 F5 0.1(6) . . . . ?
C5 C6 C7 F5 -178.6(4) . . . . ?
F4 C6 C7 C8 179.4(4) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
F6 C8 C7 F5 -1.4(6) . . . . ?
C9 C8 C7 F5 179.3(4) . . . . ?
F6 C8 C7 C6 179.3(4) . . . . ?
C9 C8 C7 C6 0.0(6) . . . . ?
C1 N C3 Si 94.1(6) . . . . ?
C2 N C3 Si -144.3(4) . . . . ?
F2 Si C3 N -68.5(4) . . . . ?
F1 Si C3 N 173.0(3) . . . . ?
C4 Si C3 N 55.6(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652674
