#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:19:56 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200215.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_7200215
loop_
_publ_author_name
'MacKinnon, Craig D.'
'Parent, Shawna L. M.'
'Mawhinney, Robert C.'
'Assoud, Abdeljalil'
'Robertson, Craig M.'
_publ_section_title
;
 5,5′-Dicyano-2,2′-bithiophene and
 3,3′-dicyanobiphenyl: off-axis rod-like ligands for silver(I)
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              160
_journal_paper_doi               10.1039/b810479d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C10 H4 N2 S2'
_chemical_formula_weight         216.27
_chemical_name_common            T2CN2
_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                87.9360(10)
_cell_angle_beta                 85.4850(10)
_cell_angle_gamma                82.1260(10)
_cell_formula_units_Z            1
_cell_length_a                   3.8090(2)
_cell_length_b                   7.4518(4)
_cell_length_c                   8.2086(5)
_cell_measurement_temperature    173(2)
_cell_volume                     230.00(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2744
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.932997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             110
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0236
_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)+(0.0266P)²+0.1080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                889
_reflns_number_total             947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810479d.txt
_cod_data_source_block           cdm5_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200215
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
S1 S 0.70875(9) 0.21636(4) 0.45877(4) 0.02063(13) Uani 1 1 d . . .
N1 N 0.8497(4) -0.15045(18) 0.15240(16) 0.0319(3) Uani 1 1 d . . .
C1 C 0.6413(4) 0.16932(19) 0.26015(16) 0.0208(3) Uani 1 1 d . . .
C2 C 0.4761(4) 0.3172(2) 0.17862(17) 0.0240(3) Uani 1 1 d . . .
H2 H 0.4174 0.3165 0.0683 0.029 Uiso 1 1 calc R . .
C3 C 0.4038(4) 0.47018(19) 0.27763(17) 0.0231(3) Uani 1 1 d . . .
H3 H 0.2899 0.5843 0.2410 0.028 Uiso 1 1 calc R . .
C4 C 0.5146(4) 0.43794(18) 0.43267(17) 0.0188(3) Uani 1 1 d . . .
C5 C 0.7562(4) -0.0077(2) 0.19903(17) 0.0233(3) 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
S1 0.0240(2) 0.01785(19) 0.01964(19) -0.00246(12) -0.00401(13) 0.00052(13)
N1 0.0424(8) 0.0258(7) 0.0263(7) -0.0050(5) -0.0053(6) 0.0020(6)
C1 0.0222(7) 0.0216(7) 0.0188(7) -0.0044(5) -0.0009(5) -0.0033(5)
C2 0.0276(8) 0.0246(7) 0.0203(7) -0.0013(6) -0.0041(6) -0.0034(6)
C3 0.0259(7) 0.0201(7) 0.0228(7) 0.0005(5) -0.0036(6) -0.0008(6)
C4 0.0175(7) 0.0161(6) 0.0227(7) -0.0016(5) -0.0007(5) -0.0022(5)
C5 0.0256(8) 0.0248(7) 0.0193(7) -0.0011(6) -0.0024(5) -0.0027(6)
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'
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 C4 91.10(7) . . ?
C2 C1 C5 127.78(13) . . ?
C2 C1 S1 112.24(11) . . ?
C5 C1 S1 119.98(11) . . ?
C1 C2 C3 112.05(13) . . ?
C4 C3 C2 113.25(13) . . ?
C3 C4 C4 128.80(16) . 2_666 ?
C3 C4 S1 111.37(10) . . ?
C4 C4 S1 119.83(14) 2_666 . ?
N1 C5 C1 178.94(16) . . ?
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 1.7259(14) . ?
S1 C4 1.7274(14) . ?
N1 C5 1.144(2) . ?
C1 C2 1.372(2) . ?
C1 C5 1.4274(19) . ?
C2 C3 1.408(2) . ?
C3 C4 1.375(2) . ?
C4 C4 1.455(3) 2_666 ?
