Redetermination of clinobarylite, BaBe~2~Si~2~O~7~
Domizio, Adrien J. Di; Downs, Robert T.; Yang, Hexiong; Acta Crystallographica Section E 68 (2012) i78–i79; doi:10.1107/S1600536812040457

data_2236697
_publ_section_title
;
 Redetermination of clinobarylite, BaBe~2~Si~2~O~7~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i78
_journal_page_last               i79
_journal_paper_doi               10.1107/S1600536812040457
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source
'Yukspor Mountain, Khibiny Massif, Kola Peninsula, Russia'
_chemical_formula_iupac          'Ba Be2 O7 Si2'
_chemical_formula_moiety         'O7 Si2, Ba, 2(Be)'
_chemical_formula_sum            'Ba Be2 O7 Si2'
_chemical_formula_weight         323.54
_chemical_name_common            Clinobarylite
_chemical_name_mineral           Barylite
_chemical_name_systematic
;
Barium diberyllium disilicate
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6491(5)
_cell_length_b                   4.9175(2)
_cell_length_c                   4.6746(2)
_cell_measurement_reflns_used    3074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.545
_cell_measurement_theta_min      3.498
_cell_volume                     267.78(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    '<i>XtalDraw</i> (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_database_code_amcsd             0019463
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3929
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         3.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.846
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.421
_refine_ls_abs_structure_details 'Flack (1983), 399 Friedel pairs'
_refine_ls_abs_structure_Flack   0.502(12)
_refine_ls_extinction_coef       0.0160(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         965
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0114
_refine_ls_R_factor_gt           0.0110
_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^)+(0.0139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0260
_reflns_number_gt                947
_reflns_number_total             965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2678.cif
_cod_data_source_block           I
_cod_database_code               2236697
_cod_database_fobs_code          2236697