Dicerium orthosilicate selenide and dicerium orthosilicate telluride, Ce~2~(SiO~4~)<i>Q</i> (<i>Q</i> = Se or Te)
Deng, Bin; Yao, Ji-Yong; Ibers, James A.; Acta Crystallographica Section C 60 (2004) i110–i112; doi:10.1107/S0108270104024230

data_2014531
_publ_section_title
;
 Dicerium orthosilicate selenide and dicerium orthosilicate telluride,
 Ce~2~(SiO~4~)<i>Q</i> (<i>Q</i> = Se or Te)
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i110
_journal_page_last               i112
_journal_paper_doi               10.1107/S0108270104024230
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Ce2 (Si O4) Se'
_chemical_formula_moiety         'Ce2 O4 Se Si'
_chemical_formula_sum            'Ce2 O4 Se Si'
_chemical_formula_weight         451.29
_chemical_name_common            'dicerium orthosilicate selenide'
_chemical_name_systematic
;
Dicerium orthosilicate selenide
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2250(6)
_cell_length_b                   7.2354(7)
_cell_length_c                   11.0739(10)
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.82
_cell_volume                     498.77(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
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_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '0.3\% \w'
_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  0.0290
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_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    25.46
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.0673
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2003)'
_exptl_crystal_colour            'light red'
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
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_exptl_crystal_size_mid          0.032
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_refine_diff_density_max         2.03
_refine_diff_density_min         -1.49
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2003)'
_refine_ls_goodness_of_fit_ref   1.492
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.492
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                643
_reflns_number_total             662
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1760.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

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_database_code               2014531
_cod_database_fobs_code          2014531