Hexamolybdenum Cluster with One Telluride and Seven Chloride Capping Ligands
Ebihara, M.; Imai, T.; Kawamura, T.; Acta Crystallographica Section C 51 (1995) 1743–1745; doi:10.1107/S0108270194013466

data_2003928
_publ_section_title
;
 Hexamolybdenum Cluster with One Telluride and Seven Chloride Capping
 Ligands
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1743
_journal_page_last               1745
_journal_paper_doi               10.1107/S0108270194013466
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C24 H60 Cl13 Mo6 N3 Te1'
_chemical_formula_sum            'C24 H60 Cl13 Mo6 N3 Te'
_chemical_formula_weight         1554.89
_chemical_name_systematic
;
Tetraethylammonium hepta-\m3-chloro-\m3-teluro-hexachlorohexamolybdate
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.995(1)
_cell_length_b                   11.995(1)
_cell_length_c                   16.692(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.1
_cell_volume                     2401.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  'TABLES TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution
'PROCESS TEXSAN (Molecular Structure Corporation, 1993)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3124
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.857
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            'orange brown'
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1500.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.52
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    69
_refine_ls_number_parameters     76
_refine_ls_number_reflns         988
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.017F)^2^/4]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0430
_reflns_number_observed          988
_reflns_number_total             1663
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1128.cif
_cod_data_source_block           Mo6Cl7Te
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+(0.017F)^2^/4]' 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^(F)+(0.017F)^2^/4]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2401.7(3)
_cod_original_sg_symbol_H-M      'P 42/m n m '
_cod_original_formula_sum        'C24 H60 Cl13 Mo6 N3 Te1'
_cod_database_code               2003928