Beryllium-Free KBBF Family of Nonlinear-Optical Crystals: AZn<sub>2</sub>BO<sub>3</sub>X<sub>2</sub> (A = Na, K, Rb; X = Cl, Br).
Huang, Qian; Liu, Lijuan; Wang, Xiaoyang; Li, Rukang; Chen, Chuangtian; Inorganic chemistry 55 (2016) 12496–12499; doi:10.1021/acs.inorgchem.6b02044

data_4349177
_publ_section_title
;
 Beryllium-Free KBBF Family of Nonlinear-Optical Crystals:
 AZn<sub>2</sub>BO<sub>3</sub>X<sub>2</sub> (A = Na, K, Rb; X = Cl, Br).
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12496
_journal_page_last               12499
_journal_paper_doi               10.1021/acs.inorgchem.6b02044
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'B Cl2 O3 Rb Zn2'
_chemical_formula_weight         345.92
_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                   4.9645(14)
_cell_length_b                   4.9645(14)
_cell_length_c                   27.207(11)
_cell_measurement_temperature    296(2)
_cell_volume                     580.7(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1130
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    13.060
_exptl_crystal_density_diffrn    2.967
_exptl_crystal_F_000             480
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details
;
 Flack x determined using 61 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.463
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                218
_reflns_number_total             237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02044_si_001.cif
_cod_data_source_block           rzboc2
_cod_original_cell_volume        580.7(4)
_cod_database_code               4349177
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64758
_shelx_hkl_checksum              60793