Cu~3~Bi~4~V~2~O~14~, a new compound
Deacon, Glen B.; Gatehouse, Bryan M.; Ward, Gregory N.; Acta Crystallographica Section C 50 (1994) 1178–1180; doi:10.1107/S010827019400466X

data_2009934
_publ_contact_author
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  Dr Bryan M. Gatehouse  Chemistry Department
  Monash University
  Clayton, Victoria
  Australia   3168
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_publ_section_title
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 Cu~3~Bi~4~V~2~O~14~, a new compound
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1178
_journal_page_last               1180
_journal_paper_doi               10.1107/S010827019400466X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Bi4 Cu3 O14 V2'
_chemical_formula_weight         1352.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.58(5)
_cell_angle_beta                 89.38(4)
_cell_angle_gamma                70.39(3)
_cell_formula_units_Z            1
_cell_length_a                   5.317(2)
_cell_length_b                   7.916(4)
_cell_length_c                   8.095(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      6
_cell_volume                     308.2(3)
_computing_cell_refinement       'Nicolet R3m/V software'
_computing_data_collection       'Nicolet R3m/V software'
_computing_data_reduction        'Nicolet R3m/V software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Nicolet R3m/V'
_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  0.048
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3622
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    63.28
_exptl_absorpt_correction_T_max  0.3041
_exptl_absorpt_correction_T_min  0.1681
_exptl_absorpt_correction_type   'SHELXTL-Plus from crystal shape'
_exptl_crystal_colour            'red/black pleochroic'
_exptl_crystal_density_diffrn    7.286
_exptl_crystal_description       Tabular
_exptl_crystal_F_000             577
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_geom_angle_publ_flag            'Angles to be deposited'
_refine_diff_density_max         6.41
_refine_diff_density_min         -5.37
_refine_ls_extinction_coef       0.0045(3)
_refine_ls_extinction_method     ' SHELXTL-Plus modified Larson (1970) method'
_refine_ls_goodness_of_fit_obs   0.54
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0096F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0805
_refine_ls_wR_factor_obs         0.0576
_reflns_number_observed          1382
_reflns_number_total             1811
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            br1063.cif
_cod_data_source_block           gregfn
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0096F^2^]' 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) + 0.0096F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2009934