Normal and inverse garnets: Ca~3~Fe~2~Ge~3~O~12~, Ca~3~Y~2~Ge~3~O~12~ and Mg~3~Y~2~Ge~3~O~12~
Lévy, David; Barbier, Jacques; Acta Crystallographica Section C 55 (1999) 1611–1614; doi:10.1107/S0108270199007854

data_2009001
_publ_section_title
;
 Normal and inverse garnets: Ca~3~Fe~2~Ge~3~O~12~, Ca~3~Y~2~Ge~3~O~12~
 and Mg~3~Y~2~Ge~3~O~12~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1611
_journal_page_last               1614
_journal_paper_doi               10.1107/S0108270199007854
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Ca3 Y2 Ge3 O12'
_chemical_formula_sum            'Ca3 Ge3 O12 Y2'
_chemical_formula_weight         707.83
_chemical_name_common            Garnet
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8059(8)
_cell_length_b                   12.8059(8)
_cell_length_c                   12.8059(8)
_cell_measurement_reflns_used    1467
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      3.90
_cell_volume                     2100.1(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 819.2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
'Siemens SMART 1K CCD area detector + Siemens P4'
_diffrn_measurement_method       'area detector'
_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  0.063
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4744
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         3.90
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    20.952
_exptl_absorpt_correction_T_max  0.4871
_exptl_absorpt_correction_T_min  0.2886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.165
_refine_ls_extinction_coef       0.00066(11)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^+22.9720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.087
_reflns_number_total             234
_cod_data_source_file            br1247.cif
_cod_data_source_block           Ca3Y2Ge3O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (14 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

=====================================================================

The _atom_site_fract_y coordinate of the O atom was corrected to
0.0567 (from the original 0.1567) after consulting the accompanying
paper (which contains the 0.0567 value) and getting confirmation from
the corresponding author:

> From: barbier@.............
> Date: 12/07/2011 08:33 PM
> 
> Dear Dr. Grazulis,
> 
> In reply to your email, I can confirm that it is indeed a mistake in
> the CIF file of structure II where the oxygen atom y-coordinate is
> reported incorrectly. There may have been a modification of the CIF
> file requested /.../ at the time of publication and errors
> may have been introduced in the CIF at that stage. /.../
> 
> With best wishes,
> 
> J. Barbier

Sauliu Gra\<zulis
2012-01-22

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      I_a_-3_d
_cod_database_code               2009001