#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001608
loop_
_publ_author_name
'Deng, S.'
'Zhuang, H.'
'Lu, C.'
'Huang, Jinshun'
'Huang, Jingling'
_publ_section_title
;
 A new type of one-dimensional compound: structure of
 Nb~4~(Te~2~)~4~Te~4~I
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1135
_journal_page_last               1137
_journal_paper_doi               10.1107/S010827019201285X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'I Nb4 Te12'
_chemical_formula_weight         2029.73
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 122.400(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.957(5)
_cell_length_b                   6.147(3)
_cell_length_c                   19.925(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     2270.6(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method
'\w/2\q scans of rate 1-5\% min^-1^ and width (0.45 + 0.35tan\q)\%'
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2269
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.38
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.94
_exptl_crystal_density_meas      5.8(5)
_exptl_crystal_density_method    'micropycnometry in toluene'
_exptl_crystal_description       Rectangular
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.86
_refine_diff_density_min         0.81
_refine_ls_extinction_coef       0.00000061
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1375
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.03|F~o~|)^2^+1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1375
_reflns_number_total             2202
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1041.cif
_cod_data_source_block           ab1041_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~)+(0.03|F~o~|)^2^+1.0]' 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^(F~o~)+(0.03|F~o~|)^2^+1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2270.6
_cod_original_formula_sum        'Nb4 Te12 I'
_cod_database_code               2001608
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I .0000 -.3225(4) .7500
Nb(1) .07816(6) .2970(2) .73611(6)
Nb(2) -.06469(6) .0562(2) .63875(6)
Te(1) -.14320(10) -.1965(4) .50110(10)
Te(2) -.02309(9) .3595(4) .56782(9)
Te(3) .18146(9) -.0047(4) .83620(10)
Te(4) .17261(9) .3635(4) .90490(10)
Te(5) .17463(9) .5548(4) .71990(10)
Te(6) .05870(9) -.0065(4) .62339(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Te(2) Nb(1) Te(3) . . . 138.31(8) yes
Te(3) Nb(1) Te(4) . . . 57.09(6) yes
Te(2) Nb(1) Te(6) . . . 57.33(7) yes
Te(3) Nb(1) Te(5) . . . 94.79(8) yes
Te(2) Nb(1) Te(4) . . . 163.91(8) yes
Te(1) Nb(2) Te(2) . . . 94.12(7) yes
Te(1) Nb(2) I . . . 95.32(7) yes
Te(1) Nb(2) Te(6) . . . 86.73(7) yes
Te(2) Nb(2) I . . . 138.10(6) yes
Te(2) Nb(2) Te(6) . . . 57.04(7) yes
Te(3i) Nb(2) Te(4) 2 . 2 56.99(7) yes
I Nb(2) Te(4) . . 2 138.24(8) yes
Te(4) Nb(2) Te(6) 2 . . 137.95(8) yes
Nb(1) I Nb(1) 3 . 4 77.55(8) yes
Nb(1) Nb(2) Nb(1) . . 2 76.18(5) yes
Te(2) Nb(1) Te(5) . . . 87.13(7) yes
Te(4) Nb(1) Te(5) . . . 86.49(6) yes
Te(4) Nb(1) Te(6) . . . 138.02(7) yes
Te(3) Nb(1) Te(6) . . . 81.05(7) yes
Te(5) Nb(1) Te(6) . . . 94.87(8) yes
Te(1) Nb(2) Te(3) . . 2 87.69(8) yes
Te(1) Nb(2) Te(4) . . 2 95.52(6) yes
Te(2) Nb(2) Te(3) . . 2 137.81(7) yes
Te(2) Nb(2) Te(4) . . 2 80.93(7) yes
Te(3) Nb(2) I 2 . . 83.34(5) yes
Te(3) Nb(2) Te(6) 2 . . 164.58(8) yes
I Nb(2) Te(6) . . . 82.87(6) yes
Nb(2) I Nb(2) . . 2 78.03(7) yes
Nb(2) Nb(1) Nb(2) . . 2 76.51(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb(1) Nb(2) . . 3.045(2) yes
Nb(1) Te(2) . . 2.889(2) yes
Nb(1) Te(4) . . 2.882(2) yes
Nb(1) Te(6) . . 2.771(3) yes
Nb(2) Te(2) . . 2.774(3) yes
Nb(2) Te(3) . 2 2.887(3) yes
Te(3) Te(4) . . 2.705(3) yes
I Nb(2) . . 2.996(2) yes
Nb(1) Nb(2) . 2 3.047(3) yes
Nb(1) Te(3) . . 2.777(2) yes
Nb(1) Te(5) . . 2.800(3) yes
Nb(2) Te(1) . . 2.800(2) yes
Nb(2) Te(6) . . 2.911(3) yes
Nb(2) Te(4) . 2 2.780(2) yes
Te(2) Te(6) . . 2.717(3) yes
I Nb(1) . 3 3.000(3) yes
Nb(1) Nb(2) . . 3.045(2) no
Nb(1) Nb(2) . . 3.047(3) no
Nb(1) Te(2) . . 2.889(2) no
Nb(1) Te(3) . . 2.777(2) no
Nb(1) I . . 3.000(3) no
Nb(1) Te(4) . . 2.882(2) no
Nb(1) Te(5) . . 2.800(3) no
Nb(1) Te(6) . . 2.771(3) no
Nb(2) Te(1) . . 2.800(2) no
Nb(2) Te(2) . . 2.774(3) no
Nb(2) Te(3) . . 2.887(3) no
Nb(2) I . . 2.996(2) no
Nb(2) Te(4) . . 2.780(2) no
Nb(2) Te(6) . . 2.911(3) no
Te(2) Te(6) . . 2.717(3) no
Te(3) Te(4) . . 2.705(3) no
