#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/08/4000884.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_4000884
loop_
_publ_author_name
'Ramasamy, Karthik'
'Malik, Mohammad A.'
'Raftery, James'
'Tuna, Floriana'
'O’Brien, Paul'
_publ_section_title
;
 Selective Deposition of Cobalt Sulfide Nanostructured Thin Films from
 Single-Source Precursors
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4919
_journal_paper_doi               10.1021/cm1010345
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'C7 H12 N4 S3'
_chemical_formula_weight         248.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.965(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4094(16)
_cell_length_b                   5.8636(9)
_cell_length_c                   18.465(3)
_cell_measurement_reflns_used    2184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3955
_cell_measurement_theta_min      2.4435
_cell_volume                     1110.0(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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.939
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3193
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0751
_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)+(0.1166P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                2881
_reflns_number_total             3269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1010345_si_002.cif
_cod_data_source_block           s2907pt5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1110.1(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4000884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 1.0223(4) 0.4105(7) 0.2341(2) 0.0169(9) Uani 1 1 d .
H1A H 1.0557 0.4407 0.2862 0.025 Uiso 1 1 calc R
H1B H 1.0794 0.3007 0.2153 0.025 Uiso 1 1 calc R
H1C H 0.9340 0.3475 0.2288 0.025 Uiso 1 1 calc R
C2 C 1.1473(4) 0.7240(7) 0.1884(2) 0.0142(8) Uani 1 1 d .
H2A H 1.1913 0.6316 0.1559 0.021 Uiso 1 1 calc R
H2B H 1.2004 0.7277 0.2377 0.021 Uiso 1 1 calc R
H2C H 1.1354 0.8796 0.1691 0.021 Uiso 1 1 calc R
C3 C 0.9106(4) 0.7271(7) 0.1633(2) 0.0123(8) Uani 1 1 d .
C4 C 0.7926(4) 0.9919(7) 0.0948(2) 0.0124(8) Uani 1 1 d .
C5 C 0.8904(4) 1.2798(8) 0.0276(2) 0.0188(9) Uani 1 1 d .
H5A H 0.9660 1.2717 0.0673 0.028 Uiso 1 1 calc R
H5B H 0.8711 1.4397 0.0146 0.028 Uiso 1 1 calc R
H5C H 0.9096 1.1976 -0.0155 0.028 Uiso 1 1 calc R
C6 C 0.6463(4) 1.2554(8) 0.0195(2) 0.0189(9) Uani 1 1 d .
H6A H 0.6150 1.1696 -0.0257 0.028 Uiso 1 1 calc R
H6B H 0.6501 1.4181 0.0079 0.028 Uiso 1 1 calc R
H6C H 0.5866 1.2322 0.0544 0.028 Uiso 1 1 calc R
C7 C 0.0997(5) 0.8749(7) 0.3647(2) 0.0171(8) Uani 1 1 d .
N1 N 1.0192(3) 0.6236(6) 0.19241(18) 0.0139(7) Uani 1 1 d .
N2 N 0.9101(3) 0.9110(6) 0.12125(18) 0.0129(7) Uani 1 1 d .
N3 N 0.7768(3) 1.1751(6) 0.05216(18) 0.0134(7) Uani 1 1 d .
N4 N 0.0150(4) 0.9854(7) 0.3350(2) 0.0230(9) Uani 1 1 d .
S1 S 0.76108(10) 0.61178(18) 0.17925(6) 0.0141(3) Uani 1 1 d .
S2 S 0.65301(10) 0.85220(19) 0.11414(6) 0.0152(3) Uani 1 1 d .
S3 S 0.22166(12) 0.71682(19) 0.40740(6) 0.0205(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
C1 0.014(2) 0.017(2) 0.018(2) 0.0026(15) 0.0015(16) 0.0018(16)
C2 0.0094(18) 0.0140(19) 0.019(2) 0.0020(15) 0.0018(16) -0.0031(16)
C3 0.0093(18) 0.018(2) 0.0100(18) -0.0032(14) 0.0018(15) -0.0003(16)
C4 0.0102(18) 0.0125(19) 0.0145(19) -0.0040(14) 0.0026(15) -0.0043(15)
C5 0.019(2) 0.019(2) 0.017(2) 0.0042(16) 0.0010(17) -0.0046(18)
C6 0.016(2) 0.020(2) 0.019(2) -0.0010(16) -0.0001(17) 0.0050(18)
C7 0.024(2) 0.0130(19) 0.016(2) -0.0018(15) 0.0098(17) 0.0002(17)
N1 0.0133(16) 0.0149(17) 0.0132(16) -0.0016(13) 0.0015(13) -0.0001(14)
N2 0.0129(16) 0.0127(16) 0.0122(16) 0.0011(12) -0.0002(13) -0.0030(13)
N3 0.0150(18) 0.0120(16) 0.0120(16) -0.0008(12) -0.0011(13) -0.0015(14)
N4 0.022(2) 0.023(2) 0.025(2) -0.0005(16) 0.0066(16) -0.0005(17)
S1 0.0125(5) 0.0141(5) 0.0154(5) 0.0019(4) 0.0019(4) -0.0011(4)
S2 0.0111(5) 0.0177(5) 0.0163(5) 0.0029(4) 0.0007(4) 0.0000(4)
S3 0.0257(6) 0.0173(5) 0.0179(6) 0.0009(4) 0.0017(5) 0.0045(5)
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
N1 C1 H1A 109.5
N1 C1 H1B 109.5
H1A C1 H1B 109.5
N1 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
N1 C2 H2A 109.5
N1 C2 H2B 109.5
H2A C2 H2B 109.5
N1 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
N1 C3 N2 122.1(4)
N1 C3 S1 118.4(3)
N2 C3 S1 119.5(3)
N2 C4 N3 121.5(4)
N2 C4 S2 120.1(3)
N3 C4 S2 118.5(3)
N3 C5 H5A 109.5
N3 C5 H5B 109.5
H5A C5 H5B 109.5
N3 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
N3 C6 H6A 109.5
N3 C6 H6B 109.5
H6A C6 H6B 109.5
N3 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
N4 C7 S3 179.8(5)
C3 N1 C1 123.3(4)
C3 N1 C2 121.2(3)
C1 N1 C2 115.4(3)
C4 N2 C3 114.6(4)
C4 N3 C6 121.1(4)
C4 N3 C5 119.8(3)
C6 N3 C5 118.4(3)
C3 S1 S2 92.80(14)
C4 S2 S1 92.89(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.465(5)
C1 H1A 0.9800
C1 H1B 0.9800
C1 H1C 0.9800
C2 N1 1.471(5)
C2 H2A 0.9800
C2 H2B 0.9800
C2 H2C 0.9800
C3 N1 1.313(5)
C3 N2 1.329(5)
C3 S1 1.768(4)
C4 N2 1.323(5)
C4 N3 1.325(5)
C4 S2 1.758(4)
C5 N3 1.471(6)
C5 H5A 0.9800
C5 H5B 0.9800
C5 H5C 0.9800
C6 N3 1.465(5)
C6 H6A 0.9800
C6 H6B 0.9800
C6 H6C 0.9800
C7 N4 1.153(6)
C7 S3 1.658(5)
S1 S2 2.0568(15)
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
N2 C3 N1 C1 -175.0(4)
S1 C3 N1 C1 3.4(5)
N2 C3 N1 C2 8.6(6)
S1 C3 N1 C2 -173.0(3)
N3 C4 N2 C3 179.8(4)
S2 C4 N2 C3 -1.7(5)
N1 C3 N2 C4 178.5(4)
S1 C3 N2 C4 0.1(5)
N2 C4 N3 C6 176.3(4)
S2 C4 N3 C6 -2.3(5)
N2 C4 N3 C5 5.9(6)
S2 C4 N3 C5 -172.7(3)
N1 C3 S1 S2 -177.3(3)
N2 C3 S1 S2 1.1(3)
N2 C4 S2 S1 2.1(3)
N3 C4 S2 S1 -179.3(3)
C3 S1 S2 C4 -1.50(19)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658425
