Multi-configurational quantum chemical studies of the Tc(2)X(8)(n-) (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3(-)).
Poineau, Frederic; Forster, Paul M.; Todorova, Tanya K.; Gagliardi, Laura; Sattelberger, Alfred P.; Czerwinski, Kenneth R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2869–2872; doi:10.1039/c2dt11952h

data_7018203
_publ_section_title
;
 Multi-configurational quantum chemical studies of the Tc(2)X(8)(n-) (X =
 Cl, Br; n = 2, 3) anions. Crystallographic structure of
 octabromoditechnetate(3(-)).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2869
_journal_page_last               2872
_journal_paper_doi               10.1039/c2dt11952h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'Br4 Cs1.11 O1.78 Tc'
_chemical_formula_weight         593.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.571(3)
_cell_length_b                   13.571(3)
_cell_length_c                   9.322(2)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.710
_cell_measurement_theta_min      5.578
_cell_volume                     1486.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23966
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    21.527
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'G. M. Sheldrick, SADABS version 2.03'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal blocks'
_exptl_crystal_F_000             1550
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.406
_refine_diff_density_min         -2.740
_refine_diff_density_rms         0.367
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.056(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         3049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0146P)^2^+8.8705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                2991
_reflns_number_total             3049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11952h.txt
_cod_data_source_block           cstc2br8_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1486.9(6)
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               7018203