Ca<sub>2</sub>B<sub>5</sub>O<sub>9</sub>Cl and Sr<sub>2</sub>B<sub>5</sub>O<sub>9</sub>Cl: Nonlinear Optical Crystals with Deep-Ultraviolet Transparency Windows.
Wang, Zujian; He, Jiangang; Hu, Bing; Shan, Pai; Xiong, Zheyao; Su, Rongbing; He, Chao; Yang, Xiaoming; Long, Xifa; ACS applied materials & interfaces 12 (2020) 4632–4637; doi:10.1021/acsami.9b21072

data_4517316
_publ_section_title
;
 Ca<sub>2</sub>B<sub>5</sub>O<sub>9</sub>Cl and
 Sr<sub>2</sub>B<sub>5</sub>O<sub>9</sub>Cl: Nonlinear Optical Crystals
 with Deep-Ultraviolet Transparency Windows.
;
_journal_issue                   4
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              4632
_journal_page_last               4637
_journal_paper_doi               10.1021/acsami.9b21072
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'B10 O18, 2(Cl), 4(Ca)'
_chemical_formula_sum            'B10 Ca4 Cl2 O18'
_chemical_formula_weight         627.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1369(6)
_cell_length_b                   11.2626(5)
_cell_length_c                   6.2995(3)
_cell_measurement_reflns_used    2503
_cell_measurement_temperature    101.3(3)
_cell_measurement_theta_max      30.8640
_cell_measurement_theta_min      2.5750
_cell_volume                     790.15(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      101.3(3)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4267
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.723
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.788
_diffrn_reflns_theta_min         2.572
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 616 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_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1789
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0327
_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
'w=1/[\s^2^(Fo^2^)+(0.0224P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.606
_reflns_Friedel_fraction_full    0.888
_reflns_Friedel_fraction_max     0.595
_reflns_number_gt                1706
_reflns_number_total             1789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b21072_si_002.cif
_cod_data_source_block           E:\single\WZJ-CA~1\bh
_cod_depositor_comments
'Adding full bibliography for 4517315--4517316.cif.'
_cod_database_code               4517316
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.773
_shelx_res_checksum              14184
_shelx_hkl_checksum              97950