Indium silicate with an imandrite-type structure
Ferdov, Stanislav; Shivachev, Boris; Titorenkova, Rositsa; Petrova, Nadia; Tarassov, Mihail; Nikolova, Rositsa; RSC Advances 12 (2022) 12531–12536; doi:10.1039/D2RA00864E

data_7244858
_publ_section_title
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 Indium silicate with an imandrite-type structure
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_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              12531
_journal_page_last               12536
_journal_paper_doi               10.1039/D2RA00864E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'Ca3.16 In1.36 Na12.53 O36 Si12'
_chemical_formula_weight         1483.72
_chemical_name_common            MS-2
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_date             2022-02-04T14:15
_audit_creation_method           'created in GSAS-II'
_audit_update_record
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2022-02-09 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.459427
_cell_length_b                   10.620756
_cell_length_c                   10.375741
_cell_measurement_temperature    300
_cell_volume                     822.016
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Empyrean, Panalytical'
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_exptl_crystal_density_diffrn    2.9973
_pd_block_id
2022-02-04T14:15|imandritev2a_OK|noname|Empyrean
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.01313
_pd_meas_2theta_range_max        99.99343
_pd_meas_2theta_range_min        3.01317
_pd_meas_number_of_points        7387
_pd_phase_name                   'Ca3.25 In1.37 Na12.46 O36 Si12'
_pd_proc_info_datetime           2022-02-04T14:15
_pd_proc_ls_background_function
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Background function: "chebyschev-1" function with 20 terms:
    57.97(22), -78.2(4), 51.7(4), -26.0(4), 10.2(4), -1.2(4), 
    -1.7(3), 1.3(3), -0.8(3), 0.5(3), 0.1(3), -0.15(31), 0.91(30), 
    -0.97(30), 0.15(29), 0.42(28), -0.38(25), 0.33(24), -0.27(20), 
    -1.18(18), 
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_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
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Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2.000, -2.000, 5.000, 0.000, 0.000, 0.002, 

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_pd_proc_ls_prof_R_factor        0.11371
_pd_proc_ls_prof_wR_expected     0.11625
_pd_proc_ls_prof_wR_factor       0.15318
_refine_ls_goodness_of_fit_all   1.320
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_R_factor_all          0.0569
_refine_ls_R_Fsqd_factor         0.10910
_refine_ls_shift/su_max          0.0000
_refine_ls_wR_factor_obs         0.15318
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         7.422
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             460
_cod_data_source_file            d2ra00864e2.cif
_cod_data_source_block           imandritev2a_OK
_cod_database_code               7244858
_refine_ls_r_f_factor            0.05698
_gsas_proc_ls_prof_r_b_factor    0.12215
_gsas_proc_ls_prof_wr_b_factor   0.15222
_publcif_funding_html
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