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_4003325
_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 Br2 O3 Rb Zn2'
_chemical_formula_weight         434.84
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.982(3)
_cell_length_b                   4.982(3)
_cell_length_c                   29.20(3)
_cell_measurement_reflns_used    505
_cell_measurement_temperature    293(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.949
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_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0616
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_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    20.992
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4940
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.451
_exptl_crystal_description       Prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.727
_refine_diff_density_min         -2.814
_refine_diff_density_rms         0.409
_refine_ls_abs_structure_details
;
 Flack x determined using 73 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       0.0043(14)
_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   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0727P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.509
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                265
_reflns_number_total             319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b04272_si_005.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        627.7(10)
_cod_database_code               4003325
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10514
_shelx_hkl_checksum              37855