A New Pentachlorotellurate(IV): <i>catena</i>-Poly[hexakis(acetonitrile)aluminium tris[tetrachlorotellurate(IV)-μ-chloro] acetonitrile]
Favier, F.; Pascal, J. L.; Belin, C.; Tillard-Charbonnel, M.; Acta Crystallographica Section C 53 (1997) 1234–1236; doi:10.1107/S0108270197004824

data_2006522
_publ_section_title
;
 A New Pentachlorotellurate(IV):
 <i>catena</i>-Poly[hexakis(acetonitrile)aluminium
 tris[tetrachlorotellurate(IV)-\m-chloro] acetonitrile]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1234
_journal_page_last               1236
_journal_paper_doi               10.1107/S0108270197004824
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Al (C2 H3 N)6], [Te Cl5]3, C2 H3 N'
_chemical_formula_moiety         '[Al (CH3 CN)6], [TeCl5]3, CH3 CN'
_chemical_formula_structural     '[Al (CH3 CN)6], [TeCl5]3, CH3 CN'
_chemical_formula_sum            'C14 H21 Al Cl15 N7 Te3'
_chemical_formula_weight         1228.91
_chemical_name_systematic
; catena-poly[hexakis(acetonitrile)aluminium
tri{[tetrachlorotellurate(IV)]\m-chloro}]-acetonitrile solvate,
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.923(5)
_cell_length_b                   41.216(9)
_cell_length_c                   10.068(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      22.14
_cell_volume                     8267(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'own program'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2320
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_obs          .0375
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0812
_refine_ls_wR_factor_obs         .0788
_reflns_number_observed          2316
_reflns_number_total             2320
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            mu1301.cif
_cod_data_source_block           TeClAlAce
_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 
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_cod_database_code               2006522