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_7244857
_publ_section_title
;
 Indium silicate with an imandrite-type structure
;
_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            'Ca1.62 In0.69 Na6.23 O18 Si6'
_chemical_formula_weight         743.55
_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_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_date             2022-01-25T17:18:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-01-25 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4634(5)
_cell_length_b                   10.6336(9)
_cell_length_c                   10.3869(7)
_cell_measurement_reflns_used    2278
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.306
_cell_measurement_theta_min      2.694
_cell_volume                     824.33(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.062575
_diffrn_orient_matrix_UB_12      0.0351039
_diffrn_orient_matrix_UB_13      -0.0366983
_diffrn_orient_matrix_UB_21      0.0344572
_diffrn_orient_matrix_UB_22      0.0269223
_diffrn_orient_matrix_UB_23      0.0573842
_diffrn_orient_matrix_UB_31      0.0626824
_diffrn_orient_matrix_UB_32      -0.0498985
_diffrn_orient_matrix_UB_33      0.0051159
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.741
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.49163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.996
_exptl_crystal_description       prism
_exptl_crystal_F_000             725
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.56
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+3.9197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0
_reflns_number_gt                790
_reflns_number_total             890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00864e2.cif
_cod_data_source_block           mo_b_0089f
_cod_database_code               7244857
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.809
_shelx_res_checksum              57636