Pentacoordinated silicon in the high-pressure modification of datolite, CaBSiO4(OH)
Gorelova, Liudmila A.; Pakhomova, Anna S.; Aprilis, Georgios; Dubrovinsky, Leonid S.; Krivovichev, Sergey V.; Inorganic Chemistry Frontiers 5 (2018) 1653–; doi:10.1039/C8QI00257F

data_4349846
_publ_section_title
;
 Pentacoordinated silicon in the high-pressure modification of datolite,
 CaBSiO4(OH)
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1653
_journal_paper_doi               10.1039/C8QI00257F
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'B Ca H O5 Si'
_chemical_formula_weight         159.99
_chemical_name_systematic        datolite
_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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-21 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.283(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.787(3)
_cell_length_b                   7.5640(3)
_cell_length_c                   9.6012(5)
_cell_measurement_reflns_used    1660
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.429
_cell_measurement_theta_min      2.047
_cell_volume                     347.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.431
_diffrn_measured_fraction_theta_max 0.262
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_radiation_wavelength     0.2896
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.431
_diffrn_reflns_Laue_measured_fraction_max 0.262
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1660
_diffrn_reflns_point_group_measured_fraction_full 0.431
_diffrn_reflns_point_group_measured_fraction_max 0.262
_diffrn_reflns_theta_full        10.007
_diffrn_reflns_theta_max         17.429
_diffrn_reflns_theta_min         2.047
_exptl_absorpt_coefficient_mu    1.041
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.056
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       isosymmetric
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.08(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         842
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                737
_reflns_number_total             842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi00257f2.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 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        347.68(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349846
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68256
_shelx_hkl_checksum              12123