Ca~3~Y~2~(SiO~4~)~3~
Yamane, Hisanori; Nagasawa, Toru; Shimada, Masahiko; Endo, Tadashi; Acta Crystallographica Section C 53 (1997) 1367–1369; doi:10.1107/S0108270197005593

data_2006626
_publ_section_title
;
 Ca~3~Y~2~(SiO~4~)~3~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1367
_journal_page_last               1369
_journal_paper_doi               10.1107/S0108270197005593
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural
;
(Ca0.84Y0.16) (Ca0.41Y0.59)2 (Ca0.67Y0.33)2 (SiO4)3
;
_chemical_formula_sum            'Ca3 O12 Si3 Y2'
_chemical_formula_weight         574.33
_chemical_name_common            'calcium yttrium silicate'
_chemical_name_systematic
;
 tricalcium diyitrium trisilicon oxide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.536(4)
_cell_length_b                   15.626(3)
_cell_length_c                   10.029(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.80
_cell_measurement_theta_min      14.39
_cell_volume                     1024.3(7)
_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      293(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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1692
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.196
_exptl_absorpt_correction_T_max  0.20105
_exptl_absorpt_correction_T_min  0.18995
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.725
_exptl_crystal_density_meas      3.72(4)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       ellipsoid
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.087
_refine_ls_extinction_coef       0.0048(8)
_refine_ls_extinction_method     'Empirical (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_obs          .0347
_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^)+(0.0728P)^2^+2.8100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0998
_refine_ls_wR_factor_obs         .0980
_reflns_number_observed          1152
_reflns_number_total             1224
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1145.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0728P)^2^+2.8100P] 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^)+(0.0728P)^2^+2.8100P] 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        1024.2(6)
_cod_original_formula_sum        'Ca3 Y2 (Si O4)3'
_cod_database_code               2006626