Structure, Properties, and Bonding of ZrTe (MnP Type), a Low-Symmetry, High-Temperature Modification of ZrTe (WC Type)
Gissur Örlygsson; Bernd Harbrecht; Journal of the American Chemical Society 123 (2001) 4168–4173; doi:10.1021/ja004164r

data_4115497
_publ_section_title
;
 Structure, Properties, and Bonding of ZrTe (MnP Type), a Low-Symmetry,
 High-Temperature Modification of ZrTe (WC Type)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4168
_journal_page_last               4173
_journal_paper_doi               10.1021/ja004164r
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'Te Zr'
_chemical_formula_weight         218.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3915(15)
_cell_length_b                   3.7723(8)
_cell_length_c                   6.9434(14)
_cell_measurement_reflns_used    3024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      4
_cell_volume                     193.60(7)
_computing_cell_refinement       IPDS-software
_computing_data_collection       IPDS-software
_computing_data_reduction        IPDS-software
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'STOE and Cie, IPDS'
_diffrn_measurement_method       'image plate detector'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1796
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    19.896
_exptl_absorpt_correction_T_max  0.4947
_exptl_absorpt_correction_T_min  0.3556
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'silver lustre'
_exptl_crystal_density_diffrn    7.507
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0294P)^2^+0.5079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                278
_reflns_number_total             281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja004164r.cif
_cod_data_source_block           ha180
_cod_database_code               4115497