Strontium Metasilicate, SrSiO~3~
Nishi, Fumito; Acta Crystallographica Section C 53 (1997) 534–536; doi:10.1107/S0108270196015338

data_2006166
_publ_section_title
;
 Strontium Metasilicate, SrSiO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              534
_journal_page_last               536
_journal_paper_doi               10.1107/S0108270196015338
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Sr Si O3'
_chemical_formula_sum            'O3 Si Sr'
_chemical_formula_weight         163.71
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 111.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.333(2)
_cell_length_b                   7.1460(10)
_cell_length_c                   10.8850(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.10
_cell_measurement_theta_min      33.15
_cell_volume                     892.1(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1992a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992b)'
_computing_structure_refinement
;
LINUS (Coppens & Hamilton, 1970). Program(s) used to calculate Fourier maps:
ORFFE (Busing, Martin & Levy, 1964)
;
_computing_structure_solution    'MITHRIL (Gilmore, 1983) in TEXSAN'
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2253
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.32
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.67
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             912
_exptl_crystal_size_rad          0.14
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       3.1E-6(4)
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1006
_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .067
_reflns_number_observed          1006
_reflns_number_total             2029
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1133.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006166