Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression
Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.; The Journal of Physical Chemistry C 125 (2021) 13014–13023; doi:10.1021/acs.jpcc.1c02949

data_1563152
_publ_section_title
;
 Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian
 BaAl2Si2O8 upon Compression and Decompression
;
_journal_issue                   23
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              13014
_journal_page_last               13023
_journal_paper_doi               10.1021/acs.jpcc.1c02949
_journal_volume                  125
_journal_year                    2021
_chemical_formula_sum            'Al2 O8 Si2 Sr'
_chemical_formula_weight         325.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.177(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8272(3)
_cell_length_b                   8.735(2)
_cell_length_c                   6.8311(4)
_cell_measurement_reflns_used    914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.494
_cell_measurement_theta_min      2.669
_cell_volume                     526.71(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.354
_diffrn_measured_fraction_theta_max 0.198
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41106
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_Laue_measured_fraction_full 0.354
_diffrn_reflns_Laue_measured_fraction_max 0.198
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            914
_diffrn_reflns_point_group_measured_fraction_full 0.354
_diffrn_reflns_point_group_measured_fraction_max 0.198
_diffrn_reflns_theta_full        14.279
_diffrn_reflns_theta_max         20.494
_diffrn_reflns_theta_min         2.669
_exptl_absorpt_coefficient_mu    2.581
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       isosymmetric
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         4.662
_refine_diff_density_min         -4.133
_refine_diff_density_rms         0.467
_refine_ls_extinction_coef       0.08(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.2082
_refine_ls_R_factor_gt           0.1296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2798
_refine_ls_wR_factor_ref         0.3443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                366
_reflns_number_total             539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            slav_p06.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1563145--1563156.cif.
;
_cod_original_cell_volume        526.74(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563152
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8859
_shelx_hkl_checksum              48184