Atomic displacement parameters for garnets: a lattice-dynamical evaluation
Pilati, T.; Demartin, F.; Gramaccioli, C. M.; Acta Crystallographica Section B 52 (1996) 239–250; doi:10.1107/S0108768195010925

data_2101484
_publ_section_title
;
 Atomic displacement parameters for garnets: a lattice-dynamical
 evaluation
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              239
_journal_page_last               250
_journal_paper_doi               10.1107/S0108768195010925
_journal_volume                  52
_journal_year                    1996
_chemical_compound_source        'Val Malenco, Italy'
_chemical_formula_sum            'Ca3 Fe2 O12 Si3'
_chemical_name_mineral           Andradite
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_space_group_name_H-M   'I a 3 d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.0643(3)
_cell_length_b                   12.0643(3)
_cell_length_c                   12.0643(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      15.6
_cell_volume                     1756
_database_code_amcsd             0009894
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_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       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2174
_diffrn_reflns_theta_max         35
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_density_diffrn    3.845
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.4
_refine_ls_extinction_coef       'g = 2.31(4)E-6'
_refine_ls_extinction_method     secondary
_refine_ls_number_reflns         201
_refine_ls_R_factor_obs          0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.013
_reflns_number_observed          201
_reflns_number_total             421
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr0497.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2101484