#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006559
loop_
_publ_author_name
'James, Michael'
'Kawaguchi, Hiroyuki'
'Tatsumi, Kazuyuki'
_publ_section_title
;
 trans-Tribromotris(1,3-thiazole-N)molybdenum(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1391
_journal_page_last               1393
_journal_paper_doi               10.1107/S0108270197007129
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[MoBr3 (C3 H3 NS)3]'
_chemical_formula_sum            'C9 H9 Br3 Mo N3 S3'
_chemical_formula_weight         591.02
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.31(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.507(7)
_cell_length_b                   11.989(7)
_cell_length_c                   14.874(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      11.0
_cell_volume                     1694.0(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  'TEXSAN and ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3282
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.34
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.229
_exptl_absorpt_correction_T_max  0.128
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.346
_refine_ls_goodness_of_fit_obs   2.346
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         0.0120
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00029|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.061
_refine_ls_wR_factor_obs         .061
_reflns_number_gt                2299
_reflns_number_total             3155
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            br1185.cif
_cod_data_source_block           motzbr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00029|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00029|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1694(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9 H9 Br3 N3 Mo S3 '
_cod_database_code               2006559
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo1 .0263(3) .0248(3) .0319(3) .0010(3) .0032(3) .0003(3)
Br1 .0537(5) .0357(4) .0547(5) .0125(4) .0162(4) .0134(4)
Br2 .0483(5) .0307(4) .0555(5) .0020(4) -.0090(4) .0080(4)
Br3 .0496(5) .0445(5) .0457(5) -.0076(4) -.0044(4) -.0100(4)
N1 .031(3) .035(3) .031(3) .006(3) -.001(3) .002(3)
N2 .030(3) .032(3) .046(4) -.002(3) -.002(3) -.005(3)
N3 .036(3) .034(3) .034(3) .001(3) .005(3) .000(3)
C1 .044(5) .033(4) .046(5) .000(4) .010(4) .003(4)
C3 .036(4) .047(5) .037(4) -.001(4) .000(4) .004(4)
C4 .041(5) .039(5) .070(6) -.004(4) .015(4) .001(4)
C6 .050(5) .032(4) .084(7) .004(4) .022(5) -.017(4)
C7 .058(5) .050(5) .041(5) .005(4) .008(4) .003(4)
C9 .039(5) .059(5) .050(5) .013(4) .003(4) -.004(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Mo1 .01995(6) .09264(5) .75364(4) .0276(2) Uani d ? . 1.000
Br1 .07491(9) -.09039(7) .83803(6) .0477(2) Uani d ? . 1.000
Br2 -.01875(9) .28283(6) .67653(6) .0451(2) Uani d ? . 1.000
Br3 -.12154(9) -.00575(7) .62676(6) .0468(2) Uani d ? . 1.000
S1 .1963(4) .2483(3) 1.0178(3) .056(2) Uiso d ? PPP .451(7)
S1' .2967 .3176 .9417 .0550(10) Uiso d ? P .549
S2 -.3858(5) .0602(4) .9130(3) .075(2) Uiso d ? PP .576(7)
S2' -.3700 .1998 .9060 .071(2) Uiso d ? P .424
S3 .3894(4) .0953(3) .5621(2) .068(2) Uiso d ? PP .627(6)
S3' .4693 .0406 .6604 .075(3) Uiso d ? P .373
N1 .1331(6) .1811(5) .8623(4) .032(2) Uani d ? . 1.000
N2 -.1737(6) .1121(5) .8273(4) .036(2) Uani d ? . 1.000
N3 .2180(6) .0770(5) .6846(4) .035(2) Uani d ? . 1.000
C1 .2323(9) .2594(6) .8513(5) .041(2) Uani d ? . 1.000
C2 .2967(4) .3176(3) .9417(2) .045(6) Uiso d ? P .451
C2' .1963 .2483 1.0178 .039(5) Uiso d ? P .549
C3 .1064(8) .1710(7) .9510(5) .040(2) Uani d ? . 1.000
C4 -.2497(9) .0266(7) .8550(6) .050(3) Uani d ? . 1.000
C5 -.3700(5) .1998(4) .9060(3) .076(8) Uiso d ? . .576
C5' -.3858 .0602 .9130 .052(8) Uiso d ? P .424
C6 -.2310(10) .2097(7) .8524(7) .055(3) Uani d ? . 1.000
C7 .2330(10) .1061(7) .5997(6) .049(2) Uani d ? . 1.000
C8 .4693(6) .0406(5) .6604(4) .074(7) Uiso d ? . .627
C8' .3894 .0953 .5621 .043(7) Uiso d ? P .373
C9 .3418(9) .0407(8) .7223(6) .049(2) Uani d ? . 1.000
H1 .2462 .2844 .7889 .0532 . . . . 1.000
H3 .0421 .1087 .9768 .0532 . . . . 1.000
H4 -.2076 -.0527 .8334 .0532 . . . . 1.000
H6 -.1802 .2812 .8308 .0532 . . . . 1.000
H7 .1366 .1191 .5599 .0532 . . . . 1.000
H9 .3398 -.0108 .7879 .0532 . . . . 1.000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo -1.683 0.686
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Br -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 1 -3
-1 1 -2
-1 1 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Br1 Mo1 Br2 175.40(10) yes
Br1 Mo1 Br3 93.30(10) yes
Br1 Mo1 N1 88.2(2) yes
Br1 Mo1 N2 90.3(2) yes
Br1 Mo1 N3 89.7(2) yes
Br2 Mo1 Br3 91.10(10) yes
Br2 Mo1 N1 87.5(2) yes
Br2 Mo1 N2 91.2(2) yes
Br2 Mo1 N3 88.7(2) yes
Br3 Mo1 N1 177.6(2) yes
Br3 Mo1 N2 89.5(2) yes
Br3 Mo1 N3 92.9(2) yes
N1 Mo1 N2 88.7(2) yes
N1 Mo1 N3 88.9(2) yes
N2 Mo1 N3 177.6(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Br1 ? ? 2.5710(10) yes
Mo1 N1 ? ? 2.180(6) yes
Mo1 Br2 ? ? 2.5720(10) yes
Mo1 N2 ? ? 2.192(6) yes
Mo1 Br3 ? ? 2.5610(10) yes
Mo1 N3 ? ? 2.188(6) yes
