A New UV Nonlinear Optical Material CsZn2B3O7: ZnO4 Tetrahedra Double the Efficiency of Second-Harmonic Generation.
Zhao, Sangen; Zhang, Jia; Zhang, Shu-Quan; Sun, Zhihua; Lin, Zheshuai; Wu, Yicheng; Hong, Maochun; Luo, Junhua; Inorganic chemistry 53 (2014) 2521–2527; doi:10.1021/ic402667m

data_4337744
_publ_section_title
;
 A New UV Nonlinear Optical Material CsZn2B3O7: ZnO4 Tetrahedra Double the
 Efficiency of Second-Harmonic Generation.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2521
_journal_page_last               2527
_journal_paper_doi               10.1021/ic402667m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'B3 Cs O7 Zn2'
_chemical_formula_weight         408.08
_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
_audit_update_record
;
2013-06-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   8.4293(2)
_cell_length_b                   19.2550(6)
_cell_length_c                   14.5767(4)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    230.01(10)
_cell_measurement_theta_max      28.8550
_cell_measurement_theta_min      3.5030
_cell_volume                     2365.89(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230.01(10)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3663
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         4442
_exptl_absorpt_coefficient_mu    10.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1887
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                1709
_reflns_number_total             1887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402667m_si_002.cif
_cod_data_source_block           c:\4-20-1~1\4-20-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/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      Cmc21
_cod_database_code               4337744