AZn2BO3X2(A = K, Rb, NH4; X = Cl, Br): New Members of KBBF Family Exhibiting Large SHG Response and the Enhancement of Layer Interaction by Modified Structures
Yang, Guangsai; Gong, Pifu; Lin, Zheshuai; Ye, Ning; Chemistry of Materials 28 (2016) 9122–; doi:10.1021/acs.chemmater.6b04272

data_4003327
_publ_section_title
;
 AZn2BO3X2(A = K, Rb, NH4; X = Cl, Br): New Members of KBBF Family
 Exhibiting Large SHG Response and the Enhancement of Layer Interaction by
 Modified Structures
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9122
_journal_paper_doi               10.1021/acs.chemmater.6b04272
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'B Cl2 H4 N O3 Zn2'
_chemical_formula_weight         274.50
_space_group_crystal_system      trigonal
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_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_audit_creation_method           SHELXL-2014/7
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; 
Mercury70 (2x2 bin mode) 
;
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.895
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.0500
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_refine_ls_abs_structure_details
;
 Flack x determined using 84 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(8)
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_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'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.510
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                287
_reflns_number_total             300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b04272_si_002.cif
_cod_data_source_block           2
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        574.5(17)
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_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18650
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