Cu-Bearing Tourmaline from Paraiba, Brazil
MacDonald, D. J.; Hawthorne, F. C.; Acta Crystallographica Section C 51 (1995) 555–557; doi:10.1107/S0108270194008243

data_2003323
_publ_section_title
;
 Cu-Bearing Tourmaline from Paraiba, Brazil
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              555
_journal_page_last               557
_journal_paper_doi               10.1107/S0108270194008243
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Paraiba, Brazil'
_chemical_formula_sum            'Al8 B3 Li Na O31 Si6'
_chemical_formula_weight         940.16
_space_group_IT_number           160
_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           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.818(2)
_cell_length_b                   15.818(2)
_cell_length_c                   7.087(1)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    297
_cell_measurement_theta_max      14
_cell_measurement_theta_min      3
_cell_volume                     1535.7(3)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1122
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.07
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Bright blue'
_exptl_crystal_density_diffrn    3.070
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_size_rad          0.24
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef
'0.0015(2),  form given in SHELXTL/PC User's Manual (Sheldrick, 1990)'
_refine_ls_extinction_method     'isotropic (empirical)'
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1114
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00061F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.025
_reflns_number_observed          1114
_reflns_number_total             1122
_reflns_observed_criterion       I>2.5\sI
_cod_data_source_file            br1070.cif
_cod_data_source_block           T54
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00061F^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) +
0.00061F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1535.8(4)
_cod_original_sg_symbol_H-M      'R 3 m {hexagonal axes}'
_cod_original_formula_sum        'Al8 B3 Li1 Na1 O31 Si6'
_cod_database_code               2003323