The μ-Phase of Co~6.3~Nb~6.7~
Wagner, V.; Conrad, M.; Harbrecht, B.; Acta Crystallographica Section C 51 (1995) 1241–1243; doi:10.1107/S0108270195000552

data_2003652
_publ_section_title
;
 The \m-Phase of Co~6.3~Nb~6.7~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1241
_journal_page_last               1243
_journal_paper_doi               10.1107/S0108270195000552
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Co6.3 Nb6.7'
_chemical_formula_weight         993.75
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_type_scat_source           'IntTabC, Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.904(1)
_cell_length_b                   4.904(1)
_cell_length_c                   26.186(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      10.4
_cell_volume                     545.4(3)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.116
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            '3889 (2149^a^)'
_diffrn_reflns_theta_max         32.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  130
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.55
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            'Silver lustre'
_exptl_crystal_density_diffrn    9.077
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.015
_refine_diff_density_max         4.50
_refine_diff_density_min         -3.17
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_number_parameters     21
_refine_ls_number_reflns         198
_refine_ls_R_factor_obs          0.0286
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)-10P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.096
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          198^a^
_reflns_number_total             469^a^
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1106.cif
_cod_data_source_block           du1106a
_cod_depositor_comments
;
Added _atom_site_occupancy to
the atoms loop to complete the structure as from the reference

Luca Lutterotti  3/5/2013

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(Fo^2^)-10P], where
P=[max(Fo^2^,0) + 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^)-10P], where P=[max(Fo^2^,0) +
2Fc^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        545.4(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Co6.30 Nb6.70'
_cod_database_code               2003652