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#$Date: 2025-08-21 23:04:39 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/04/7050458.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_7050458
loop_
_publ_author_name
'Romano, Rosana M.'
'Della Védova, Carlos O.'
'Downs, Anthony J.'
'Parsons, Simon'
'Smith, Caroline'
_publ_section_title
;
 Structural and vibrational properties of ClC(O)SY compounds with
 Y = Cl and CH3
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              514
_journal_paper_doi               10.1039/b209005h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C Cl2 O S'
_chemical_formula_sum            'C Cl2 O S'
_chemical_formula_weight         130.97
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.72(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.034(3)
_cell_length_b                   10.311(6)
_cell_length_c                   7.226(9)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     443.1(7)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_method       Omega-2theta
_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  0.1613
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2640
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        48
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.2773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                565
_reflns_number_total             771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209005h.txt
_cod_data_source_block           clcosc
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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        443.2(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050458
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
Cl2 Cl 0.4014(3) 0.80573(17) -0.0167(3) 0.0386(6) Uani 1 1 d . . .
Cl1 Cl -0.2454(3) 0.95582(17) -0.3514(2) 0.0359(6) Uani 1 1 d . . .
S1 S 0.1993(3) 0.93756(16) -0.1634(2) 0.0310(6) Uani 1 1 d . . .
O1 O -0.0849(9) 0.7393(5) -0.1976(9) 0.0534(16) Uani 1 1 d . . .
C1 C -0.0451(11) 0.8472(6) -0.2276(9) 0.0280(14) 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
Cl2 0.0324(10) 0.0374(11) 0.0450(11) 0.0082(8) 0.0034(8) 0.0072(7)
Cl1 0.0299(10) 0.0321(10) 0.0442(10) 0.0034(7) 0.0019(8) 0.0021(7)
S1 0.0279(9) 0.0224(9) 0.0419(11) 0.0025(7) 0.0038(8) -0.0022(7)
O1 0.038(3) 0.023(3) 0.096(4) 0.010(3) 0.002(3) -0.009(2)
C1 0.029(3) 0.023(3) 0.033(3) -0.002(3) 0.007(3) 0.000(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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 Cl2 101.0(2) . . ?
O1 C1 S1 130.8(6) . . ?
O1 C1 Cl1 123.5(5) . . ?
S1 C1 Cl1 105.7(4) . . ?
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
Cl2 S1 2.006(3) . ?
Cl1 C1 1.775(7) . ?
S1 C1 1.740(7) . ?
O1 C1 1.166(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 68489
2 PubChem 75990
