Ce~3~Mg~0.5~GeS~7~ from single-crystal data
Gulay, L. D.; Daszkiewicz, M.; Huch, M. R.; Pietraszko, A.; Acta Crystallographica Section E 63 (2007) i187–i187; doi:10.1107/S1600536807048593

data_2216155
_publ_section_title
;
 Ce~3~Mg~0.5~GeS~7~ from single-crystal data
;
_journal_coeditor_code           WM2149
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i187
_journal_page_last               i187
_journal_paper_doi               10.1107/S1600536807048593
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ce3 Mg0.50 Ge S7'
_chemical_formula_structural     'Ce3 Mg0.50 Ge S7'
_chemical_formula_sum            'Ce3 Ge Mg0.5 S7'
_chemical_formula_weight         729.53
_chemical_name_systematic
;
tricerium hemimagnesium germanium heptasulfide
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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            2
_cell_length_a                   10.2626(15)
_cell_length_b                   10.2626(15)
_cell_length_c                   5.7679(12)
_cell_measurement_reflns_used    919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      4.21
_cell_volume                     526.09(15)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Kuma KM-4 diffractometer with CCD area detector'
_diffrn_measurement_method       \w
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7638
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         4.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.912
_exptl_absorpt_correction_T_max  0.3672
_exptl_absorpt_correction_T_min  0.1751
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis; Oxford Diffraction, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.561
_refine_ls_abs_structure_details 'Flack (1983), 409 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.017(12)
_refine_ls_extinction_coef       0.0111(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         945
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0127
_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^)+(0.0105P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0216
_refine_ls_wR_factor_ref         0.0217
_reflns_number_gt                919
_reflns_number_total             945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2149.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Ce3 Ge Mg0.50 S7'
_cod_database_code               2216155
_cod_database_fobs_code          2216155