Bis(tetramethylguanidinium) hexachloridotellurate(IV)
Giltzau, Niels Ole; Köckerling, Martin; IUCrData 3 (2018) x181488–; doi:10.1107/S2414314618014888

data_1550169
_publ_section_title
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 Bis(tetramethylguanidinium) hexachloridotellurate(IV)
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_journal_coeditor_code           XI4001
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x181488
_journal_paper_doi               10.1107/S2414314618014888
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '2C5 H14 N3 +, Cl6 Te 2-'
_chemical_formula_moiety         '2(C5 H14 N3 +), (Cl6 Te 2-)'
_chemical_formula_sum            'C10 H28 Cl6 N6 Te'
_chemical_formula_weight         572.68
_chemical_melting_point          407
_chemical_name_systematic
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Bis(tetramethylguanidinium) hexachloridotellurate(IV)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3899(5)
_cell_length_b                   22.447(2)
_cell_length_c                   28.512(2)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.5345
_cell_measurement_theta_min      2.309
_cell_volume                     4729.6(6)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            47585
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.563
_diffrn_reflns_theta_min         2.858
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    none
_exptl_crystal_description       stick
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.374
_refine_ls_extinction_coef       0.000156(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0103P)^2^+6.2116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0342
_reflns_number_gt                2057
_reflns_number_total             2158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi4001sup1.cif
_cod_data_source_block           I
_cod_database_code               1550169
_shelx_estimated_absorpt_t_min   0.479
_shelx_estimated_absorpt_t_max   0.803
_shelx_hkl_checksum              30136
_shelx_res_checksum              91618
_shelxl_version_number           201.4
_cod_database_fobs_code 1550169