Barium-deficient celsian, Ba~1{-~<i>x</i>}Al~2{-~2<i>x</i>}Si~2+2<i>x~</i>O~8~ (<i>x</i> = 0.20 or 0.06)
Skellern, Matthew G.; Howie, R. Alan; Lachowski, Eric E.; Skakle, Janet M. S.; Acta Crystallographica Section C 59 (2003) i11–i14; doi:10.1107/S0108270102023053

data_2013138
_publ_section_title
;
 Barium-deficient celsian,
 Ba~1{-~<i>x</i>}Al~2{-~2<i>x</i>}Si~2+2<i>x~</i>O~8~ (<i>x</i> = 0.20
 or 0.06)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i11
_journal_page_last               i14
_journal_paper_doi               10.1107/S0108270102023053
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'Al1.88 Ba0.94 O8 Si2.12'
_chemical_formula_sum            'Al1.88 Ba0.94 O8 Si2.12'
_chemical_formula_weight         367.03
_chemical_name_common            celsian
_chemical_name_systematic
;
Barium aluminium silicate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 115.17(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.633(6)
_cell_length_b                   13.063(8)
_cell_length_c                   7.214(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.15
_cell_measurement_theta_min      12.25
_cell_volume                     736.3(9)
_computing_cell_refinement       'P3 software'
_computing_data_collection       'P3 software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.497
_diffrn_measured_fraction_theta_max 0.497
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1169
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.647
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.03
_refine_ls_extinction_coef       0.0261(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0373P)^2^+6.7094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                1111
_reflns_number_total             1112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1678.cif
_cod_data_source_block           II
_cod_depositor_comments
;
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/m'
_cod_database_code               2013138
_cod_database_fobs_code          2013138