#------------------------------------------------------------------------------
#$Date: 2018-08-12 06:17:43 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/06/7030600.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_7030600
loop_
_publ_author_name
'Jia, Ai-Quan'
'Jin, Guo-Xin'
_publ_section_title
;
 Syntheses, characterization, and ethylene polymerization of titanium
 and zirconium complexes with [N, O] ligands
;
_journal_coden_ASTM              DTARAF
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8838
_journal_page_last               8845
_journal_paper_doi               10.1039/b907598d
_journal_year                    2009
_chemical_formula_sum            'C13 H9 N O S'
_chemical_formula_weight         227.27
_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                 111.696(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.432(5)
_cell_length_b                   5.863(3)
_cell_length_c                   15.623(7)
_cell_measurement_reflns_used    701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.104
_cell_measurement_theta_min      2.806
_cell_volume                     1058.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.1428
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4851
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        5.31
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2262
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1011P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                889
_reflns_number_total             2262
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7002569
_cod_data_source_file            b907598d.txt
_cod_data_source_block           f80927b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1058.2(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7030600
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
N1 N 0.5678(3) 0.8303(6) 0.6282(2) 0.0471(10) Uani 1 1 d .
O1 O 0.7691(4) 0.6324(6) 0.6861(3) 0.0763(12) Uani 1 1 d D
S1 S 0.52287(11) 1.2214(2) 0.68458(9) 0.0566(5) Uani 1 1 d .
C1 C 0.8062(4) 0.8025(9) 0.7452(3) 0.0548(13) Uani 1 1 d D
C2 C 0.9220(4) 0.8013(10) 0.8052(4) 0.0664(16) Uani 1 1 d .
H2 H 0.9710 0.6830 0.8035 0.080 Uiso 1 1 calc R
C3 C 0.9622(5) 0.9774(11) 0.8666(4) 0.0738(17) Uani 1 1 d .
H3 H 1.0390 0.9756 0.9070 0.089 Uiso 1 1 calc R
C4 C 0.8928(5) 1.1559(11) 0.8706(4) 0.0719(16) Uani 1 1 d .
H4 H 0.9223 1.2733 0.9128 0.086 Uiso 1 1 calc R
C5 C 0.7825(5) 1.1587(8) 0.8128(4) 0.0596(14) Uani 1 1 d .
H5 H 0.7360 1.2805 0.8155 0.071 Uiso 1 1 calc R
C6 C 0.7343(4) 0.9876(8) 0.7488(3) 0.0454(12) Uani 1 1 d .
C7 C 0.6125(4) 0.9921(7) 0.6850(3) 0.0472(12) Uani 1 1 d .
C8 C 0.4478(4) 0.8762(8) 0.5760(3) 0.0474(12) Uani 1 1 d .
C9 C 0.4098(4) 1.0825(8) 0.5975(3) 0.0472(12) Uani 1 1 d .
C10 C 0.2957(5) 1.1548(8) 0.5529(4) 0.0579(14) Uani 1 1 d .
H10 H 0.2697 1.2917 0.5684 0.069 Uiso 1 1 calc R
C11 C 0.2226(4) 1.0148(8) 0.4847(3) 0.0561(14) Uani 1 1 d .
H11 H 0.1460 1.0572 0.4529 0.067 Uiso 1 1 calc R
C12 C 0.2637(4) 0.8140(9) 0.4642(3) 0.0551(13) Uani 1 1 d .
H12 H 0.2136 0.7225 0.4180 0.066 Uiso 1 1 calc R
C13 C 0.3762(4) 0.7411(9) 0.5090(3) 0.0535(13) Uani 1 1 d .
H13 H 0.4018 0.6037 0.4936 0.064 Uiso 1 1 calc R
H1 H 0.698(4) 0.637(17) 0.661(7) 0.32(7) Uiso 1 1 d 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
N1 0.067(3) 0.037(2) 0.047(3) -0.0019(19) 0.032(2) -0.002(2)
O1 0.090(3) 0.056(2) 0.076(3) -0.012(2) 0.023(2) 0.020(2)
S1 0.0719(10) 0.0445(8) 0.0580(9) -0.0066(6) 0.0293(7) 0.0022(6)
C1 0.071(4) 0.052(3) 0.043(3) -0.001(2) 0.023(3) -0.002(3)
C2 0.058(3) 0.072(4) 0.061(4) -0.007(3) 0.012(3) 0.021(3)
C3 0.051(3) 0.100(5) 0.064(4) -0.003(4) 0.013(3) 0.014(3)
C4 0.059(4) 0.080(4) 0.071(4) -0.011(3) 0.018(3) -0.010(3)
C5 0.069(4) 0.054(3) 0.058(3) 0.001(3) 0.027(3) 0.003(3)
C6 0.038(3) 0.056(3) 0.042(3) 0.014(2) 0.014(2) 0.002(2)
C7 0.068(3) 0.041(3) 0.044(3) 0.002(2) 0.034(3) 0.000(2)
C8 0.055(3) 0.046(3) 0.049(3) 0.013(2) 0.027(3) 0.007(2)
C9 0.051(3) 0.052(3) 0.037(3) 0.003(2) 0.016(2) -0.010(2)
C10 0.081(4) 0.042(3) 0.062(4) 0.007(3) 0.040(3) 0.007(3)
C11 0.050(3) 0.056(3) 0.061(4) 0.007(3) 0.020(3) 0.004(3)
C12 0.056(3) 0.062(4) 0.046(3) -0.007(3) 0.018(3) -0.019(3)
C13 0.053(3) 0.058(3) 0.050(3) -0.006(3) 0.021(3) -0.019(3)
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'
O O 0.0106 0.0060 '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
C7 N1 C8 110.4(4)
C7 S1 C9 88.4(2)
O1 C1 C2 118.1(5)
O1 C1 C6 122.9(5)
C2 C1 C6 119.0(5)
C3 C2 C1 119.0(5)
C4 C3 C2 122.2(5)
C5 C4 C3 119.0(5)
C4 C5 C6 122.8(5)
C5 C6 C1 118.1(4)
C5 C6 C7 122.5(4)
C1 C6 C7 119.4(4)
N1 C7 C6 122.0(4)
N1 C7 S1 117.2(4)
C6 C7 S1 120.8(3)
C13 C8 C9 120.9(5)
C13 C8 N1 125.3(4)
C9 C8 N1 113.7(4)
C8 C9 C10 121.3(4)
C8 C9 S1 110.2(4)
C10 C9 S1 128.4(4)
C11 C10 C9 117.4(5)
C12 C11 C10 119.6(5)
C11 C12 C13 123.0(5)
C8 C13 C12 117.7(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C7 1.277(5)
N1 C8 1.437(6)
O1 C1 1.321(6)
S1 C7 1.744(5)
S1 C9 1.754(5)
C1 C2 1.398(7)
C1 C6 1.420(6)
C2 C3 1.372(7)
C3 C4 1.372(7)
C4 C5 1.335(6)
C5 C6 1.386(6)
C6 C7 1.473(6)
C8 C13 1.352(6)
C8 C9 1.384(7)
C9 C10 1.396(6)
C10 C11 1.385(6)
C11 C12 1.367(6)
C12 C13 1.380(6)
