#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/45/2014531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014531
loop_
_publ_author_name
'Deng, Bin'
'Yao, Ji-Yong'
'Ibers, James A.'
_publ_section_title
;
 Dicerium orthosilicate selenide and dicerium orthosilicate telluride,
 Ce₂(SiO₄)Q (Q = Se or Te)
;
_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'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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)
_cell_measurement_reflns_used    5011
_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)'
_computing_data_reduction        SAINT
_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° ω'
_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
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5011
_diffrn_reflns_theta_full        29.03
_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'
_exptl_crystal_density_diffrn    6.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.030
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.03P)²] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ce1 0.12601(5) 0.03665(4) 0.2500 0.00430(15) Uani d S 1 . . Ce
Ce2 0.60626(5) 0.2500 0.0000 0.00547(15) Uani d S 1 . . Ce
Se 0.41722(9) 0.39779(8) 0.2500 0.00698(17) Uani d S 1 . . Se
Si 0.1111(2) 0.2500 0.0000 0.0042(3) Uani d S 1 . . Si
O1 0.0504(5) 0.7673(4) 0.1173(2) 0.0074(5) Uani d . 1 . . O
O2 0.2684(4) 0.0770(4) 0.0330(2) 0.0056(5) Uani d . 1 . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ce1 O1 3_545 8 72.68(12) ?
O1 Ce1 O1 3_545 1_545 142.57(3) ?
O1 Ce1 O1 8 1_545 95.36(8) ?
O1 Ce1 O1 3_545 6_546 95.36(8) ?
O1 Ce1 O1 8 6_546 142.57(3) ?
O1 Ce1 O1 1_545 6_546 72.49(12) ?
O1 Ce1 O2 3_545 6_556 61.55(9) ?
O1 Ce1 O2 8 6_556 128.93(9) ?
O1 Ce1 O2 1_545 6_556 134.84(9) ?
O1 Ce1 O2 6_546 6_556 66.60(8) ?
O1 Ce1 O2 3_545 . 128.93(9) ?
O1 Ce1 O2 8 . 61.55(9) ?
O1 Ce1 O2 1_545 . 66.60(8) ?
O1 Ce1 O2 6_546 . 134.84(9) ?
O2 Ce1 O2 6_556 . 137.55(12) ?
O1 Ce1 Se 3_545 3_645 129.91(6) ?
O1 Ce1 Se 8 3_645 129.91(6) ?
O1 Ce1 Se 1_545 3_645 85.26(7) ?
O1 Ce1 Se 6_546 3_645 85.26(7) ?
O2 Ce1 Se 6_556 3_645 73.36(6) ?
O2 Ce1 Se . 3_645 73.36(6) ?
O1 Ce1 Si 3_545 6_556 30.92(7) ?
O1 Ce1 Si 8 6_556 100.19(6) ?
O1 Ce1 Si 1_545 6_556 153.16(6) ?
O1 Ce1 Si 6_546 6_556 81.95(6) ?
O2 Ce1 Si 6_556 6_556 30.80(6) ?
O2 Ce1 Si . 6_556 140.24(6) ?
Se Ce1 Si 3_645 6_556 100.94(3) ?
O1 Ce1 Si 3_545 . 100.19(6) ?
O1 Ce1 Si 8 . 30.92(7) ?
O1 Ce1 Si 1_545 . 81.95(6) ?
O1 Ce1 Si 6_546 . 153.16(6) ?
O2 Ce1 Si 6_556 . 140.24(6) ?
O2 Ce1 Si . . 30.80(6) ?
Se Ce1 Si 3_645 . 100.94(3) ?
Si Ce1 Si 6_556 . 121.624(12) ?
O1 Ce1 Se 3_545 . 72.51(7) ?
O1 Ce1 Se 8 . 72.51(7) ?
O1 Ce1 Se 1_545 . 138.77(6) ?
O1 Ce1 Se 6_546 . 138.77(6) ?
O2 Ce1 Se 6_556 . 73.20(6) ?
O2 Ce1 Se . . 73.20(6) ?
Se Ce1 Se 3_645 . 74.709(10) ?
Si Ce1 Se 6_556 . 67.461(18) ?
Si Ce1 Se . . 67.461(18) ?
O1 Ce1 Ce2 3_545 5_655 169.39(6) ?
O1 Ce1 Ce2 8 5_655 97.38(6) ?
O1 Ce1 Ce2 1_545 5_655 39.87(6) ?
O1 Ce1 Ce2 6_546 5_655 94.88(6) ?
O2 Ce1 Ce2 6_556 5_655 125.74(6) ?
O2 Ce1 Ce2 . 5_655 40.53(6) ?
Se Ce1 Ce2 3_645 5_655 53.899(8) ?
Si Ce1 Ce2 6_556 5_655 154.83(3) ?
Si Ce1 Ce2 . 5_655 69.278(14) ?
Se Ce1 Ce2 . 5_655 101.326(10) ?
O1 Ce1 Ce2 3_545 2_655 97.38(6) ?
O1 Ce1 Ce2 8 2_655 169.39(6) ?
O1 Ce1 Ce2 1_545 2_655 94.88(6) ?
O1 Ce1 Ce2 6_546 2_655 39.87(6) ?
O2 Ce1 Ce2 6_556 2_655 40.53(6) ?
O2 Ce1 Ce2 . 2_655 125.74(6) ?
Se Ce1 Ce2 3_645 2_655 53.899(8) ?
Si Ce1 Ce2 6_556 2_655 69.278(14) ?
Si Ce1 Ce2 . 2_655 154.83(3) ?
Se Ce1 Ce2 . 2_655 101.326(10) ?
Ce2 Ce1 Ce2 5_655 2_655 92.275(10) ?
O2 Ce2 O2 . 4 63.59(13) ?
O2 Ce2 O1 . 8_655 132.39(8) ?
O2 Ce2 O1 4 8_655 140.97(8) ?
O2 Ce2 O1 . 5_665 140.97(8) ?
O2 Ce2 O1 4 5_665 132.39(8) ?
O1 Ce2 O1 8_655 5_665 62.80(12) ?
O2 Ce2 O2 . 8_665 135.82(8) ?
O2 Ce2 O2 4 8_665 79.02(10) ?
O1 Ce2 O2 8_655 8_665 67.25(9) ?
O1 Ce2 O2 5_665 8_665 81.82(9) ?
O2 Ce2 O2 . 5_655 79.02(10) ?
O2 Ce2 O2 4 5_655 135.82(8) ?
O1 Ce2 O2 8_655 5_655 81.82(9) ?
O1 Ce2 O2 5_665 5_655 67.25(9) ?
O2 Ce2 O2 8_665 5_655 143.89(13) ?
O2 Ce2 Si . . 31.79(6) ?
O2 Ce2 Si 4 . 31.79(6) ?
O1 Ce2 Si 8_655 . 148.60(6) ?
O1 Ce2 Si 5_665 . 148.60(6) ?
O2 Ce2 Si 8_665 . 108.05(6) ?
O2 Ce2 Si 5_655 . 108.05(6) ?
O2 Ce2 Si . 1_655 148.21(6) ?
O2 Ce2 Si 4 1_655 148.21(6) ?
O1 Ce2 Si 8_655 1_655 31.40(6) ?
O1 Ce2 Si 5_665 1_655 31.40(6) ?
O2 Ce2 Si 8_665 1_655 71.95(6) ?
O2 Ce2 Si 5_655 1_655 71.95(6) ?
Si Ce2 Si . 1_655 180.0 ?
O2 Ce2 Se . 7_565 69.23(6) ?
O2 Ce2 Se 4 7_565 74.22(6) ?
O1 Ce2 Se 8_655 7_565 141.36(6) ?
O1 Ce2 Se 5_665 7_565 81.26(6) ?
O2 Ce2 Se 8_665 7_565 123.70(6) ?
O2 Ce2 Se 5_655 7_565 70.95(6) ?
Si Ce2 Se . 7_565 68.371(11) ?
Si Ce2 Se 1_655 7_565 111.629(11) ?
O2 Ce2 Se . . 74.22(6) ?
O2 Ce2 Se 4 . 69.23(6) ?
O1 Ce2 Se 8_655 . 81.26(6) ?
O1 Ce2 Se 5_665 . 141.36(6) ?
O2 Ce2 Se 8_665 . 70.95(6) ?
O2 Ce2 Se 5_655 . 123.70(6) ?
Si Ce2 Se . . 68.371(11) ?
Si Ce2 Se 1_655 . 111.629(11) ?
Se Ce2 Se 7_565 . 136.74(2) ?
O2 Ce2 Ce1 . 3_655 122.38(5) ?
O2 Ce2 Ce1 4 3_655 101.67(6) ?
O1 Ce2 Ce1 8_655 3_655 39.52(6) ?
O1 Ce2 Ce1 5_665 3_655 91.75(6) ?
O2 Ce2 Ce1 8_665 3_655 41.70(6) ?
O2 Ce2 Ce1 5_655 3_655 118.53(6) ?
Si Ce2 Ce1 . 3_655 115.725(6) ?
Si Ce2 Ce1 1_655 3_655 64.275(7) ?
Se Ce2 Ce1 7_565 3_655 165.044(10) ?
Se Ce2 Ce1 . 3_655 49.749(12) ?
O2 Ce2 Ce1 . 5_655 101.67(6) ?
O2 Ce2 Ce1 4 5_655 122.38(5) ?
O1 Ce2 Ce1 8_655 5_655 91.75(6) ?
O1 Ce2 Ce1 5_665 5_655 39.52(6) ?
O2 Ce2 Ce1 8_665 5_655 118.53(6) ?
O2 Ce2 Ce1 5_655 5_655 41.70(6) ?
Si Ce2 Ce1 . 5_655 115.725(7) ?
Si Ce2 Ce1 1_655 5_655 64.275(7) ?
Se Ce2 Ce1 7_565 5_655 49.749(12) ?
Se Ce2 Ce1 . 5_655 165.044(10) ?
Ce1 Ce2 Ce1 3_655 5_655 128.550(13) ?
Ce1 Se Ce1 3_655 . 144.21(2) ?
Ce1 Se Ce2 3_655 6_556 76.352(12) ?
Ce1 Se Ce2 . 6_556 86.268(12) ?
Ce1 Se Ce2 3_655 . 76.352(12) ?
Ce1 Se Ce2 . . 86.268(12) ?
Ce2 Se Ce2 6_556 . 120.259(19) ?
O2 Si O2 4 . 106.2(2) y
O2 Si O1 4 5_565 104.36(13) ?
O2 Si O1 . 5_565 119.01(13) ?
O2 Si O1 4 8 119.01(13) y
O2 Si O1 . 8 104.36(13) y
O1 Si O1 5_565 8 104.8(2) y
O2 Si Ce2 4 . 53.10(10) ?
O2 Si Ce2 . . 53.10(10) ?
O1 Si Ce2 5_565 . 127.61(11) ?
O1 Si Ce2 8 . 127.61(11) ?
O2 Si Ce2 4 1_455 126.90(10) ?
O2 Si Ce2 . 1_455 126.90(10) ?
O1 Si Ce2 5_565 1_455 52.39(11) ?
O1 Si Ce2 8 1_455 52.39(11) ?
Ce2 Si Ce2 . 1_455 180.0 ?
O2 Si Ce1 4 . 123.49(9) ?
O2 Si Ce1 . . 54.06(8) ?
O1 Si Ce1 5_565 . 132.01(10) ?
O1 Si Ce1 8 . 50.69(9) ?
Ce2 Si Ce1 . . 88.33(3) ?
Ce2 Si Ce1 1_455 . 91.67(3) ?
O2 Si Ce1 4 7_565 54.06(8) ?
O2 Si Ce1 . 7_565 123.49(9) ?
O1 Si Ce1 5_565 7_565 50.69(9) ?
O1 Si Ce1 8 7_565 132.01(10) ?
Ce2 Si Ce1 . 7_565 88.33(3) ?
Ce2 Si Ce1 1_455 7_565 91.67(3) ?
Ce1 Si Ce1 . 7_565 176.65(5) ?
Si O1 Ce1 5_565 3 98.39(12) ?
Si O1 Ce1 5_565 1_565 129.89(14) ?
Ce1 O1 Ce1 3 1_565 105.13(10) ?
Si O1 Ce2 5_565 5_665 96.21(12) ?
Ce1 O1 Ce2 3 5_665 130.66(11) ?
Ce1 O1 Ce2 1_565 5_665 100.61(10) ?
Si O2 Ce2 . . 95.11(13) ?
Si O2 Ce2 . 5_655 151.02(14) ?
Ce2 O2 Ce2 . 5_655 100.98(10) ?
Si O2 Ce1 . . 95.14(11) ?
Ce2 O2 Ce1 . . 119.16(10) ?
Ce2 O2 Ce1 5_655 . 97.78(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ce1 O1 3_545 2.480(3) ?
Ce1 O1 8 2.480(3) y
Ce1 O1 1_545 2.486(3) y
Ce1 O1 6_546 2.486(3) ?
Ce1 O2 6_556 2.578(2) ?
Ce1 O2 . 2.578(2) y
Ce1 Se 3_645 3.0157(7) y
Ce1 Si 6_556 3.1711(3) ?
Ce1 Si . 3.1711(3) ?
Ce1 Se . 3.1802(6) y
Ce1 Ce2 5_655 3.8397(3) ?
Ce1 Ce2 2_655 3.8397(3) ?
Ce2 O2 . 2.475(3) y
Ce2 O2 4 2.475(3) ?
Ce2 O1 8_655 2.504(3) y
Ce2 O1 5_665 2.504(3) ?
Ce2 O2 8_665 2.518(3) y
Ce2 O2 5_655 2.518(3) ?
Ce2 Si . 3.0822(15) ?
Ce2 Si 1_655 3.1428(15) ?
Ce2 Se 7_565 3.1926(4) ?
Ce2 Se . 3.1926(4) y
Ce2 Ce1 3_655 3.8398(3) ?
Ce2 Ce1 5_655 3.8398(3) ?
Se Ce1 3_655 3.0157(7) ?
Se Ce2 6_556 3.1926(4) ?
Si O2 4 1.630(3) ?
Si O2 . 1.630(3) y
Si O1 5_565 1.647(3) ?
Si O1 8 1.647(3) y
Si Ce2 1_455 3.1428(15) ?
Si Ce1 7_565 3.1711(3) ?
O1 Si 5_565 1.647(3) ?
O1 Ce1 3 2.480(3) ?
O1 Ce1 1_565 2.486(3) ?
O1 Ce2 5_665 2.504(3) ?
O2 Ce2 5_655 2.518(3) ?
