The crystal structure of TlMgCl~3~ from 290K to 725K
Onken, Drew R.; Perrodin, Didier; Vogel, Sven C.; Bourret, Edith D.; Moretti, Federico; Acta Crystallographica Section E 76 (2020) 1716–1719; doi:10.1107/S2056989020013201

data_2243618
_publ_section_title
;
 The crystal structure of TlMgCl~3~ from 290K to 725K
;
_journal_coeditor_code           HB7945
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1716
_journal_page_last               1719
_journal_paper_doi               10.1107/S2056989020013201
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Tl Mg Cl3'
_chemical_formula_moiety         'Tl Mg Cl3'
_chemical_formula_sum            'Cl3 Mg Tl'
_chemical_formula_weight         335.03
_chemical_name_systematic
;
Thallium magnesium trichloride
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.0228(4)
_cell_length_b                   7.0228(4)
_cell_length_c                   17.4934(15)
_cell_measurement_reflns_used    1053
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      3.55
_cell_volume                     747.18(9)
_computing_cell_refinement
;
SAINT  (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT  (Bruker, 2004)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4109
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.700
_diffrn_reflns_theta_min         2.328
_exptl_absorpt_coefficient_mu    33.967
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.467
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.881
_refine_diff_density_min         -2.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.417
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.417
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+23.1798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                387
_reflns_number_total             489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7945sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        747.18(11)
_cod_database_code               2243618
_shelx_estimated_absorpt_t_min   0.132
_shelx_estimated_absorpt_t_max   0.132
_shelx_hkl_checksum              30959
_shelx_res_checksum              41485
_cod_database_fobs_code 2243618