A new type of one-dimensional compound: structure of Nb~4~(Te~2~)~4~Te~4~I
Deng, S.; Zhuang, H.; Lu, C.; Huang, Jinshun; Huang, Jingling; Acta Crystallographica Section C 49 (1993) 1135–1137; doi:10.1107/S010827019201285X

data_2001608
_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