A New Structural Variation of Nb~3~<i>YX</i>~7~ Compounds: Monoclinic Nb~3~SI~7~
Schmidt, Peter Josef; Thiele, Gerhard; Acta Crystallographica Section C 53 (1997) 1743–1745; doi:10.1107/S0108270197008196

data_2006832
_publ_section_title
;
 A New Structural Variation of Nb~3~<i>YX</i>~7~ Compounds: Monoclinic
 Nb~3~SI~7~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1743
_journal_page_last               1745
_journal_paper_doi               10.1107/S0108270197008196
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         Nb3SI7
_chemical_formula_sum            'I7 Nb3 S'
_chemical_formula_weight         1199.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.564(3)
_cell_length_b                   12.441(2)
_cell_length_c                   7.800(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      10.11
_cell_volume                     1489.7(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4/CAD-6 (Keller, 1981)'
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '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     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3588
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    16.872
_exptl_absorpt_correction_T_max  0.5154
_exptl_absorpt_correction_T_min  0.1445
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXTL/PC (Sheldrick, 1994)'
_exptl_crystal_colour            metallic_black
_exptl_crystal_density_diffrn    5.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.943
_refine_ls_extinction_coef       0.00037(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_obs          .0305
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+13.9960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0923
_refine_ls_wR_factor_obs         .0769
_reflns_number_gt                2955
_reflns_number_total             3588
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1212.cif
_cod_data_source_block           Nb~3~SI~7~
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0401P)^2^+13.9960P] 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^)+(0.0401P)^2^+13.9960P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1489.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Nb3 S I7'
_cod_database_code               2006832