Cs3Zn6B9O21: A Chemically Benign Member of the KBBF Family Exhibiting the Largest Second Harmonic Generation Response.
Yu, Hongwei; Wu, Hongping; Pan, Shilie; Yang, Zhihua; Hou, Xueling; Su, Xin; Jing, Qun; Poeppelmeier, Kenneth R.; Rondinelli, James M.; Journal of the American Chemical Society 136 (2014) 1264–1267; doi:10.1021/ja4117389

data_4120491
_publ_section_title
;
 Cs3Zn6B9O21: A Chemically Benign Member of the KBBF Family Exhibiting the
 Largest Second Harmonic Generation Response.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1264
_journal_page_last               1267
_journal_paper_doi               10.1021/ja4117389
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'B9 Cs3 O21 Zn6'
_chemical_formula_weight         1224.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4268(8)
_cell_length_b                   19.2101(19)
_cell_length_c                   14.5611(14)
_cell_measurement_temperature    296(2)
_cell_volume                     2357.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7195
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    10.664
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4727
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    3.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.00009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                2651
_reflns_number_total             2873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4117389_si_002.cif
_cod_data_source_block           yhw2012041501_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'Cmc2(1) '
_cod_database_code               4120491