<i>trans</i>-Tribromotris(1,3-thiazole-<i>N</i>)molybdenum(III)
James, Michael; Kawaguchi, Hiroyuki; Tatsumi, Kazuyuki; Acta Crystallographica Section C 53 (1997) 1391–1393; doi:10.1107/S0108270197007129

data_2006559
_publ_section_title
;
 <i>trans</i>-Tribromotris(1,3-thiazole-<i>N</i>)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       \w-2\q
_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/[\s^2^(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>3\s(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