#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/48/1514813.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_1514813
loop_
_publ_author_name
'Böttcher, Tobias'
'Bassil, Bassem S.'
'Zhechkov, Lyuben'
'Heine, Thomas'
'Röschenthaler, Gerd-Volker'
_publ_section_title
;
 (NHCMe)SiCl4: a versatile carbene transfer reagent -- synthesis from
 silicochloroform
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              77
_journal_paper_doi               10.1039/c2sc21214e
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C5 H10 Cl4 N2 Si'
_chemical_formula_weight         268.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8424(6)
_cell_length_b                   12.6500(6)
_cell_length_c                   13.2356(6)
_cell_measurement_reflns_used    6170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.73
_cell_volume                     2150.21(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1073
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            53047
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1247
_reflns_number_total             1528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21214e.txt
_cod_data_source_block           try7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1514813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Si Si 0.66199(7) 0.16555(6) 0.28989(7) 0.0184(2) Uani 1 1 d
Cl1 Cl 0.59551(7) 0.26387(6) 0.16868(6) 0.0272(2) Uani 1 1 d
Cl2 Cl 0.66371(7) 0.03280(6) 0.19810(7) 0.0291(2) Uani 1 1 d
Cl3 Cl 0.80077(6) 0.24926(6) 0.28846(7) 0.0266(2) Uani 1 1 d
Cl4 Cl 0.71268(6) 0.07349(6) 0.42338(6) 0.0256(2) Uani 1 1 d
C1 C 0.5421(2) 0.2033(2) 0.3698(2) 0.0182(7) Uani 1 1 d
C2 C 0.3874(3) 0.1894(3) 0.4593(3) 0.0239(8) Uani 1 1 d
H22 H 0.316(3) 0.184(3) 0.435(2) 0.019(9) Uiso 1 1 d
H21 H 0.387(2) 0.157(3) 0.523(3) 0.023(9) Uiso 1 1 d
C3 C 0.4262(3) 0.3024(3) 0.4659(3) 0.0232(8) Uani 1 1 d
H32 H 0.436(2) 0.327(2) 0.533(3) 0.008(8) Uiso 1 1 d
H31 H 0.381(3) 0.349(3) 0.427(3) 0.026(9) Uiso 1 1 d
C4 C 0.4492(3) 0.0289(3) 0.3605(3) 0.0264(8) Uani 1 1 d
H43 H 0.509(3) 0.001(3) 0.337(3) 0.023(9) Uiso 1 1 d
H42 H 0.398(3) 0.025(3) 0.310(3) 0.054(13) Uiso 1 1 d
H41 H 0.423(3) -0.014(4) 0.422(4) 0.064(14) Uiso 1 1 d
C5 C 0.5945(3) 0.3893(3) 0.4103(3) 0.0267(8) Uani 1 1 d
H53 H 0.651(3) 0.380(3) 0.370(3) 0.031(10) Uiso 1 1 d
H52 H 0.554(3) 0.447(3) 0.390(3) 0.030(10) Uiso 1 1 d
H51 H 0.619(3) 0.405(3) 0.478(3) 0.035(10) Uiso 1 1 d
N1 N 0.4633(2) 0.1393(2) 0.3909(2) 0.0210(6) Uani 1 1 d
N2 N 0.5275(2) 0.2972(2) 0.41260(19) 0.0205(6) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si 0.0214(5) 0.0140(5) 0.0198(5) -0.0014(4) 0.0009(4) -0.0015(4)
Cl1 0.0351(5) 0.0242(4) 0.0224(5) 0.0041(3) -0.0027(4) 0.0013(4)
Cl2 0.0353(5) 0.0196(4) 0.0323(5) -0.0085(4) 0.0033(4) -0.0028(4)
Cl3 0.0272(5) 0.0249(5) 0.0277(5) -0.0011(3) 0.0013(4) -0.0063(4)
Cl4 0.0247(5) 0.0228(5) 0.0294(5) 0.0072(3) -0.0015(4) 0.0023(3)
C1 0.0229(18) 0.0169(17) 0.0149(17) 0.0023(13) -0.0043(14) 0.0017(14)
C2 0.023(2) 0.0278(19) 0.021(2) -0.0014(16) 0.0030(16) 0.0002(16)
C3 0.026(2) 0.0225(18) 0.021(2) 0.0011(16) 0.0028(15) 0.0049(16)
C4 0.028(2) 0.0185(18) 0.033(2) -0.0064(17) 0.0028(19) -0.0044(16)
C5 0.037(2) 0.0139(18) 0.030(2) 0.0007(16) 0.0048(19) 0.0001(17)
N1 0.0222(15) 0.0166(14) 0.0241(16) -0.0026(11) 0.0011(12) -0.0015(12)
N2 0.0264(15) 0.0134(14) 0.0218(15) -0.0026(11) 0.0039(12) -0.0016(12)
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 Si Cl2 122.04(10)
C1 Si Cl3 124.41(10)
Cl2 Si Cl3 113.54(5)
C1 Si Cl1 87.14(10)
Cl2 Si Cl1 91.99(5)
Cl3 Si Cl1 92.19(5)
C1 Si Cl4 85.83(10)
Cl2 Si Cl4 92.21(5)
Cl3 Si Cl4 91.33(5)
Cl1 Si Cl4 172.95(6)
N2 C1 N1 110.4(3)
N2 C1 Si 124.6(2)
N1 C1 Si 125.0(2)
N1 C2 C3 102.9(3)
N2 C3 C2 102.7(3)
C1 N1 C4 128.2(3)
C1 N1 C2 111.8(3)
C4 N1 C2 119.8(3)
C1 N2 C5 128.8(3)
C1 N2 C3 111.5(3)
C5 N2 C3 119.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si C1 1.928(3)
Si Cl2 2.0727(11)
Si Cl3 2.0732(12)
Si Cl1 2.2022(12)
Si Cl4 2.2139(12)
C1 N2 1.329(4)
C1 N1 1.325(4)
C2 N1 1.474(4)
C2 C3 1.517(5)
C3 N2 1.481(4)
C4 N1 1.465(4)
C5 N2 1.449(4)
