Multipole Analysis of the Electron Density in Topaz Using X-ray Diffraction Data
Ivanov, Yu.V.; Belokoneva, E.L.; Protas, J.; Hansen, N.K.; Tsirelson, V.G.; Acta Crystallographica Section B 54 (1998) 774–781; doi:10.1107/S0108768198004108

data_2003111
_publ_section_title
;
 Multipole Analysis of the Electron Density in Topaz Using X-ray
 Diffraction Data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              774
_journal_page_last               781
_journal_paper_doi               10.1107/S0108768198004108
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          Al~2~(SiO~4~)F~2~
_chemical_formula_moiety         'Al2 F2 O4 Si1'
_chemical_formula_sum            'Al2 F2 O4 Si'
_chemical_formula_weight         184.04
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_atom_type_scat_source           'Hehre, Stewart & Pople (1969)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.6511(8)
_cell_length_b                   8.8020(10)
_cell_length_c                   8.4020(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     343.97(8)
_diffrn_measurement_device       'Syntex  P-1'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4902
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue, transparent'
_exptl_crystal_density_diffrn    3.558
_exptl_crystal_description       sphere
_exptl_crystal_F_000             360
_exptl_crystal_size_rad          0.0125
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       '2.24 seconds (mosaic spread; type I)'
_refine_ls_extinction_method     'Becker & Coppens (1974)'
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1352
_refine_ls_R_factor_obs          0.0091
_refine_ls_shift/esd_max         '< 0.02'
_refine_ls_structure_factor_coef F(hkl)
_refine_ls_weighting_details     'w = [\s^2^(F~o~) + (0.006F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.011
_reflns_number_observed          1356
_reflns_number_total             1815
_reflns_observed_criterion
; I(hkl)>= 1.96\s|I(hkl)| and |F~obs~-F~calc~|/F~calc~>0.5
(during refinements)
;
_cod_data_source_file            sh0101.cif
_cod_data_source_block           sh0101a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F~o~) +
(0.006F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + (0.006F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Al2 F2 O4 Si1'
_cod_database_code               2003111