#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/92/4309239.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_4309239
loop_
_publ_author_name
'Victor Wee Lin Ng'
'Seah Ling Kuan'
'Weng Kee Leong'
'Lip Lin Koh'
'Geok Kheng Tan'
'Lai Yoong Goh'
'Richard D. Webster'
_publ_section_title
;
Heterocyclic Thionates as a New Class of Bridging Ligands in Oxo-Centered
Triangular Cyclopentadienylchromium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5229
_journal_page_last               5240
_journal_paper_doi               10.1021/ic048287e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C9 H11 B F4 N4 S'
_chemical_formula_weight         294.09
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.48
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8649(17)
_cell_length_b                   6.9857(8)
_cell_length_c                   13.8649(17)
_cell_measurement_temperature    223(2)
_cell_volume                     1287.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7197
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.8928
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'THICK PLATE'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0615
_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)+(0.0909P)²+1.3173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                1948
_reflns_number_total             2280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048287esi20050415_071032_3.cif
_cod_data_source_block           4153a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1287.8(3)
_cod_database_code               4309239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S1 S 0.68769(6) 1.06766(12) 0.45792(6) 0.0540(3) Uani 1 1 d . . .
N1 N 0.78416(17) 0.7829(4) 0.58369(17) 0.0457(6) Uani 1 1 d . . .
N2 N 0.76552(19) 0.6175(4) 0.62360(18) 0.0503(7) Uani 1 1 d . . .
N3 N 0.66958(19) 0.6012(4) 0.58927(19) 0.0479(6) Uani 1 1 d . . .
N4 N 0.62219(18) 0.7429(4) 0.52938(18) 0.0453(6) Uani 1 1 d . . .
C1 C 0.6962(2) 0.8585(4) 0.5257(2) 0.0431(7) Uani 1 1 d . . .
C2 C 0.5614(2) 1.0376(6) 0.3766(3) 0.0630(10) Uani 1 1 d . . .
H2A H 0.5568 0.9179 0.3401 0.095 Uiso 1 1 calc R . .
H2B H 0.5450 1.1431 0.3292 0.095 Uiso 1 1 calc R . .
H2C H 0.5144 1.0357 0.4168 0.095 Uiso 1 1 calc R . .
C3 C 0.6153(3) 0.4417(5) 0.6176(3) 0.0614(9) Uani 1 1 d . . .
H3A H 0.5869 0.3618 0.5592 0.092 Uiso 1 1 calc R . .
H3B H 0.5617 0.4908 0.6428 0.092 Uiso 1 1 calc R . .
H3C H 0.6613 0.3664 0.6695 0.092 Uiso 1 1 calc R . .
C4 C 0.8853(2) 0.8540(5) 0.6029(2) 0.0503(8) Uani 1 1 d . . .
C5 C 0.9059(3) 1.0392(6) 0.6378(2) 0.0607(9) Uani 1 1 d . . .
H5 H 0.8550 1.1177 0.6489 0.073 Uiso 1 1 calc R . .
C6 C 1.0031(3) 1.1059(7) 0.6561(3) 0.0734(11) Uani 1 1 d . . .
H6 H 1.0191 1.2318 0.6789 0.088 Uiso 1 1 calc R . .
C7 C 1.0769(3) 0.9864(8) 0.6406(3) 0.0793(13) Uani 1 1 d . . .
H7 H 1.1431 1.0321 0.6534 0.095 Uiso 1 1 calc R . .
C8 C 1.0551(3) 0.8032(8) 0.6072(3) 0.0760(13) Uani 1 1 d . . .
H8 H 1.1066 0.7240 0.5980 0.091 Uiso 1 1 calc R . .
C9 C 0.9577(2) 0.7325(6) 0.5867(2) 0.0621(9) Uani 1 1 d . . .
H9 H 0.9417 0.6072 0.5628 0.075 Uiso 1 1 calc R . .
B1 B 0.3044(3) 0.0395(5) 0.1855(3) 0.0442(8) Uani 1 1 d . . .
F1 F 0.3832(2) -0.0323(5) 0.1553(3) 0.1216(11) Uani 1 1 d . . .
F2 F 0.2828(2) -0.0834(4) 0.2515(2) 0.1063(10) Uani 1 1 d . . .
F3 F 0.2289(2) 0.0607(4) 0.1010(2) 0.1095(11) Uani 1 1 d . . .
F4 F 0.3362(2) 0.2094(4) 0.2303(2) 0.1052(9) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
C1 S1 C2 98.41(16) . . ?
N2 N1 C1 109.5(2) . . ?
N2 N1 C4 120.9(2) . . ?
C1 N1 C4 129.6(3) . . ?
N3 N2 N1 103.0(2) . . ?
N2 N3 N4 116.0(3) . . ?
N2 N3 C3 121.8(3) . . ?
N4 N3 C3 122.1(3) . . ?
C1 N4 N3 103.1(2) . . ?
N4 C1 N1 108.4(3) . . ?
N4 C1 S1 127.4(2) . . ?
N1 C1 S1 124.2(2) . . ?
C9 C4 C5 123.1(3) . . ?
C9 C4 N1 118.2(3) . . ?
C5 C4 N1 118.8(3) . . ?
C6 C5 C4 118.3(4) . . ?
C5 C6 C7 119.7(4) . . ?
C8 C7 C6 121.1(4) . . ?
C7 C8 C9 120.7(4) . . ?
C4 C9 C8 117.2(4) . . ?
F3 B1 F2 113.2(3) . . ?
F3 B1 F4 112.1(3) . . ?
F2 B1 F4 110.6(3) . . ?
F3 B1 F1 105.4(3) . . ?
F2 B1 F1 108.9(3) . . ?
F4 B1 F1 106.1(3) . . ?
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
S1 C1 1.723(3) . ?
S1 C2 1.806(3) . ?
N1 N2 1.338(4) . ?
N1 C1 1.363(3) . ?
N1 C4 1.440(4) . ?
N2 N3 1.284(4) . ?
N3 N4 1.338(3) . ?
N3 C3 1.459(4) . ?
N4 C1 1.318(4) . ?
C4 C9 1.380(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.380(5) . ?
C6 C7 1.383(6) . ?
C7 C8 1.366(7) . ?
C8 C9 1.390(5) . ?
B1 F3 1.339(4) . ?
B1 F2 1.349(4) . ?
B1 F4 1.354(4) . ?
B1 F1 1.370(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26477520
