Rb~4~Hg~5~(Te~2~)~2~(Te~3~)~2~Te~3, [Zn(en)~3~]~4~In~16~(Te~2~)~4~(Te~3~)Te~22~, and K~2~Cu~2~(Te~2~)(Te~3~): Novel Metal Polytellurides with Unusual Metal-Tellurium Coordination
Xuean Chen; Xiaoying Huang; Jing Li; Inorganic Chemistry 40 (2001) 1341–1346; doi:10.1021/ic000648c

data_4319348
_publ_contact_author_email       jingli@crab.rutgers.edu
_publ_section_title
;
 Rb~4~Hg~5~(Te~2~)~2~(Te~3~)~2~Te~3,
 [Zn(en)~3~]~4~In~16~(Te~2~)~4~(Te~3~)Te~22~, and K~2~Cu~2~(Te~2~)(Te~3~):
 Novel Metal Polytellurides with Unusual Metal-Tellurium Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1341
_journal_page_last               1346
_journal_paper_doi               10.1021/ic000648c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         Rb4Hg5(Te)3(Te2)2(Te3)2
_chemical_formula_sum            'Hg5 Rb4 Te13'
_chemical_formula_weight         3003.63
_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   none
_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                   9.803(2)
_cell_length_b                   9.124(2)
_cell_length_c                   34.714(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.86
_cell_measurement_theta_min      9.63
_cell_volume                     3104.9(11)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_molecular_graphics    'SCHAKAL 92'
_computing_publication_material  'WORD 7.0 for Windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            3251
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        +-2.3
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  16000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    42.833
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   'empirical psi scans'
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    6.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.128
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.489
_refine_ls_extinction_coef       0.000219(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                2041
_reflns_number_total             3251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000648c_1.cif
_cod_data_source_block           Compound(I)(zc7-229b)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319348