Ca~3~Y~2~(Si~3~O~9~)~2~
Yamane, Hisanori; Nagasawa, Toru; Shimada, Masahiko; Endo, Tadashi; Acta Crystallographica Section C 53 (1997) 1533–1536; doi:10.1107/S010827019700721X

data_2006739
_publ_section_title
;
 Ca~3~Y~2~(Si~3~O~9~)~2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1533
_journal_page_last               1536
_journal_paper_doi               10.1107/S010827019700721X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Ca3 Y2 (Si3 O9)2'
_chemical_formula_structural
;
(Ca0.89Y0.11)2 (Ca0.54Y0.46)2 (Ca0.14Y0.86) (Si3O9)2
;
_chemical_formula_sum            'Ca3 O18 Si6 Y2'
_chemical_formula_weight         754.60
_chemical_name_common            'calcium yttrium silicate'
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.256(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.320(3)
_cell_length_b                   7.729(2)
_cell_length_c                   14.785(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      28.98
_cell_volume                     1522.1(6)
_computing_cell_refinement       'CONTROL program set V)'
_computing_data_collection
'CONTROL program set V (Rigaku Corporation, 1992)'
_computing_data_reduction
;
PROCESS in TEXSAN (Molecular Structure Corporation, 1992)
;
_computing_molecular_graphics    'ATOMS2.0 (Dowty, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku Denki rotating Mo anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1781
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.176
_exptl_absorpt_correction_T_max  0.37558
_exptl_absorpt_correction_T_min  0.36542
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    3.293
_exptl_crystal_density_meas      3.280(10)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             1464
_exptl_crystal_size_rad          0.076
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1340
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_obs          .0212
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0369P)^2^+2.2321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0629
_refine_ls_wR_factor_obs         .0577
_reflns_number_observed          1068
_reflns_number_total             1340
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1157.cif
_cod_data_source_block           qten
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0369P)^2^+2.2321P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0369P)^2^+2.2321P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1522.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006739