Lu~2~SiO~5~ by single-crystal X-ray and neutron diffraction
Gustafsson, T.; Klintenberg, M.; Derenzo, S. E.; Weber, M. J.; Thomas, J. O.; Acta Crystallographica Section C 57 (2001) 668–669; doi:10.1107/S0108270101005352

data_2012009
_publ_section_title
;
 Lu~2~SiO~5~ by single-crystal X-ray and neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              668
_journal_page_last               669
_journal_paper_doi               10.1107/S0108270101005352
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Lu2 Si O5'
_chemical_formula_structural     'Lu2 Si O5'
_chemical_formula_sum            'Lu2 O5 Si'
_chemical_formula_weight         458.02
_chemical_name_common            'Lutetium silicate'
_chemical_name_systematic        'Dilutetium silicon pentaoxide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.2240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2774(7)
_cell_length_b                   6.6398(4)
_cell_length_c                   10.2465(6)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.5
_cell_volume                     821.74(8)
_computing_cell_refinement       'please provide'
_computing_data_collection       'CRYO (ARACOR, 1981)'
_computing_data_reduction        'ARACOR (Lundgren, 1983)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'DISTAN (Lundgren, 1983)'
_computing_structure_refinement  'DUPALS (Lundgren, 1983)'
_computing_structure_solution    'please provide'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       ARACOR
_diffrn_measurement_method       '\q/2\q scan b/P/b'
_diffrn_radiation_monochromator  Cu
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         reactor
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.20700
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            999
_diffrn_reflns_theta_max         51.99
_diffrn_reflns_theta_min         .00
_diffrn_standards_decay_%        .4
_diffrn_standards_interval_count 33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .16
_exptl_absorpt_correction_T_max  .684
_exptl_absorpt_correction_T_min  .607
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'ABSSTOE (Lundgren 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.36
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             37.07
_exptl_crystal_size_max          5.6
_exptl_crystal_size_mid          2.8
_exptl_crystal_size_min          2.8
_refine_diff_density_max         .089
_refine_diff_density_min         -.055
_refine_ls_extinction_coef       'see below'
_refine_ls_extinction_method     'B-C type 1 Gaussian anisotropic'
_refine_ls_goodness_of_fit_ref   2.91
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         949
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/\s^2^(F) modified for experimental instability'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .078
_refine_ls_wR_factor_ref         .078
_reflns_number_gt                949
_reflns_number_total             961
_reflns_threshold_expression     'Inet > -10\s(Inet)'
_cod_data_source_file            br1287.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Adding proper _atom_site_type_symbol and _atom_site_aniso_type_symbol
 data item values instead of the placeholder ones ('?').

 Antanas Vaitkus,
 2017-01-14

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 8 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

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      'C 2/c'
_cod_database_code               2012009
_cod_database_fobs_code          2012009