A cubic calcium oxynitrido-silicate, Ca~2.89~Si~2~N~1.76~O~4.24~
Sharafat, Ali; Berastegui, Pedro; Esmaeilzadeh, Saeid; Eriksson, Lars; Grins, Jekabs; Acta Crystallographica Section E 67 (2011) i66–; doi:10.1107/S1600536811042607

data_2232239
_publ_section_title
;
 A cubic calcium oxynitrido-silicate, Ca~2.89~Si~2~N~1.76~O~4.24~
;
_journal_coeditor_code           FJ2455
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i66
_journal_paper_doi               10.1107/S1600536811042607
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ca2.89 Si2 N1.76 O4.24'
_chemical_formula_sum            'Ca2.894 N1.76 O4.24 Si2'
_chemical_formula_weight         264.65
_chemical_name_systematic
;
tricalcium oxynitride silicate
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'Manual editing using encifer, of the cif file from SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   15.06260(10)
_cell_length_b                   15.06260(10)
_cell_length_c                   15.06260(10)
_cell_measurement_reflns_used    19622
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2290
_cell_measurement_theta_min      3.8180
_cell_volume                     3417.43(4)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material
'PLATON (Spek, 2009) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Oxford Diffraction XcaliburIII with Sapphire-3 CCD'
_diffrn_measurement_method       '\w scans at different \f'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30793
_diffrn_reflns_theta_full        32.30
_diffrn_reflns_theta_max         32.30
_diffrn_reflns_theta_min         3.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Crysalis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3158
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.760
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+5.7834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                1779
_reflns_number_total             1982
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            fj2455.cif
_cod_data_source_block           I
_cod_original_cell_volume        3417.45(4)
_cod_original_formula_sum        'Ca2.894 N1.760 O4.240 Si2'
_cod_database_code               2232239
_cod_database_fobs_code          2232239