AgBi(SO<sub>4</sub>)(IO<sub>3</sub>)<sub>2</sub>: aliovalent substitution induces structure dimensional upgrade and second harmonic generation enhancement.
Liu, Hongming; Wu, Qingchen; Liu, Lili; Lin, Zheshuai; Halasyamani, P. Shiv; Chen, Xingguo; Qin, Jingui; Chemical communications (Cambridge, England) 57 (2021) 3712–3715; doi:10.1039/d0cc07862j

data_7128019
_publ_section_title
;
 AgBi(SO<sub>4</sub>)(IO<sub>3</sub>)<sub>2</sub>: aliovalent substitution
 induces structure dimensional upgrade and second harmonic generation
 enhancement.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3712
_journal_page_last               3715
_journal_paper_doi               10.1039/d0cc07862j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'Ag2 Bi2 I4 O20 S2'
_chemical_formula_weight         1525.42
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-13 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.5980(10)
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_cell_volume                     424.78(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         1.720
_diffrn_source                   'sealed tube'
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_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
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_refine_diff_density_max         2.392
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.347
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.095(5)
_refine_ls_extinction_coef       0.0337(15)
_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   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3680
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0733P)^2^+1.3986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3676
_reflns_number_total             3680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07862j2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7128019.cif.
;
_cod_database_code               7128019
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.580
_shelx_res_checksum              41751
_shelx_hkl_checksum              97558