Stoichiometric ZrGeTe~4~
Chang-Ho Lee; Gyung-Joo Jang; Hoseop Yun; Acta Crystallographica Section E 63 (2007) i183–i183; doi:10.1107/S1600536807045862

data_2215468
_publ_section_title
;
 Stoichiometric ZrGeTe~4~
;
_journal_coeditor_code           FI2044
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i183
_journal_page_last               i183
_journal_paper_doi               10.1107/S1600536807045862
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Zr1 Ge1 Te4'
_chemical_formula_moiety         'Ge1 Te4 Zr1'
_chemical_formula_sum            'Ge Te4 Zr'
_chemical_formula_weight         674.24
_chemical_name_systematic
;
Zirconium germanium tetratelluride
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9794(2)
_cell_length_b                   15.9296(10)
_cell_length_c                   10.9957(6)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.16
_cell_volume                     697.02(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3351
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.088
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            metallic_silver
_exptl_crystal_density_diffrn    6.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.400
_refine_diff_density_min         -2.307
_refine_ls_abs_structure_details 'Flack (1983), 420 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0134(6)
_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   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         904
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                899
_reflns_number_total             904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2044.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Ge1 Te4 Zr1'
_cod_database_code               2215468
_cod_database_fobs_code          2215468