BaY~2~Si~3~O~10~: a new flux-grown trisilicate
Kolitsch, Uwe; Wierzbicka, Maria; Tillmanns, Ekkehart; Acta Crystallographica Section C 62 (2006) i97–i99; doi:10.1107/S010827010604203X

data_2015696
_publ_section_title
;
 BaY~2~Si~3~O~10~: a new flux-grown trisilicate
;
_journal_coeditor_code           IZ3015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i97
_journal_page_last               i99
_journal_paper_doi               10.1107/S010827010604203X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ba Y2 Si3 O10'
_chemical_formula_structural     'Ba Y2 (Si3 O10)'
_chemical_formula_sum            'Ba O10 Si3 Y2'
_chemical_formula_weight         559.43
_chemical_name_common            'barium yttrium silicate'
_chemical_name_systematic
;
barium diyttrium triscilicate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3990(10)
_cell_length_b                   12.179(2)
_cell_length_c                   6.8520(10)
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      2.037
_cell_volume                     432.28(14)
_computing_cell_refinement       'SCALEPACK (Otwinowski <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 2005)'
_computing_data_reduction
'DENZO (Otwinowski <i>et al.</i>,  2003) and SCALEPACK'
_computing_molecular_graphics
;
ATOMS (Shape Software, 1999)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3139
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.277
_exptl_absorpt_correction_T_max  0.7113
_exptl_absorpt_correction_T_min  0.2384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski <i>et al.</i>,  2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.286
_refine_ls_extinction_coef       0.0116(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0159
_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^)+(0.02P)^2^+0.43P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                1578
_reflns_number_total             1636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2015696
_cod_database_fobs_code          2015696