#------------------------------------------------------------------------------
#$Date: 2019-10-02 11:13:03 +0200 (Wed 02 de Oct de 2019) $
#$Revision: 219021 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060135.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_4060135
loop_
_publ_author_name
'Fillaut, Jean-Luc'
'Perruchon, Johann'
'Blanchard, Philippe'
'Roncali, Jean'
'Golhen, Stéphane'
'Allain, Magali'
'Migalsaka-Zalas, Anna'
'Kityk, Ivan V.'
'Sahraoui, Bouchta'
_publ_section_title
;
 Design and Synthesis of Ruthenium Oligothienylacetylide Complexes.
 New Materials for Acoustically Induced Nonlinear Optics
;
_journal_coden_ASTM              ORGND7
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              687
_journal_page_last               695
_journal_paper_doi               10.1021/om049236s
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C11 H7 Br O S2'
_chemical_formula_sum            'C11 H7 Br O S2'
_chemical_formula_weight         299.21
_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'
_cell_angle_alpha                90
_cell_angle_beta                 94.48(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0389(7)
_cell_length_b                   7.536(1)
_cell_length_c                   18.853(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.4
_cell_volume                     1138.6(4)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_MACH3
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  2.620
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2322
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3586
_exptl_absorpt_correction_type   psi_scan_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.502
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.038
_refine_ls_goodness_of_fit_ref   2.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo²/(σ²(Fo²) + 0.0064 Fo⁴)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.087
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                1252
_reflns_number_total             2162
_reflns_threshold_expression     >3.0σ(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060135
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
Br -0.1319(1) 0.1957(1) 0.58288(5) 0.0664(5) Uani ? ? Br
S1 0.1359(2) 0.2979(3) 0.4815(1) 0.045(1) Uani ? ? S
S2 0.7647(2) 0.3913(3) 0.3534(1) 0.045(1) Uani ? ? S
O 1.0906(7) 0.451(1) 0.2776(3) 0.072(4) Uani ? ? O
C1 0.4670(9) 0.301(1) 0.4507(4) 0.041(4) Uani ? ? C
C2 0.4389(8) 0.394(1) 0.3912(4) 0.043(4) Uani ? ? C
C3 0.3477(9) 0.248(1) 0.4990(3) 0.036(4) Uani ? ? C
C4 0.368(1) 0.155(1) 0.5605(4) 0.052(5) Uani ? ? C
C5 0.223(1) 0.127(1) 0.5955(4) 0.049(4) Uani ? ? C
C6 0.0890(9) 0.193(1) 0.5580(4) 0.046(4) Uani ? ? C
C7 0.5542(9) 0.449(1) 0.3424(4) 0.040(4) Uani ? ? C
C8 0.525(1) 0.548(1) 0.2816(4) 0.058(5) Uani ? ? C
C9 0.665(1) 0.578(1) 0.2458(4) 0.053(5) Uani ? ? C
C10 0.8040(9) 0.505(1) 0.2780(4) 0.043(4) Uani ? ? C
C11 0.9799(9) 0.515(1) 0.2540(4) 0.048(4) Uani ? ? C
H1 0.5791 0.2656 0.4625 0.0549 Uiso calc C1 H
H2 0.3265 0.4288 0.3798 0.0577 Uiso calc C2 H
H3 0.4735 0.1115 0.5786 0.0683 Uiso calc C4 H
H4 0.2209 0.0697 0.6401 0.0651 Uiso calc C5 H
H5 0.4182 0.5915 0.2657 0.0774 Uiso calc C8 H
H6 0.6643 0.6438 0.2029 0.0706 Uiso calc C9 H
H7 0.9938 0.5869 0.2135 0.0612 Uiso calc C11 H
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 0 12
3 -4 1
-4 -3 7
