Ba4Ca(B2O5)2F2: π-Conjugation of B2O5 in the Planar Pentagonal Layer Achieving Large Second Harmonic Generation of Pyro-borate
Li, Shuaishuai; Liu, Xiaomeng; Wu, Hongping; Song, Zhongfu; Yu, Hongwei; Lin, Zheshuai; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Chemical Science  (2021) –; doi:10.1039/D1SC04913E

data_1564714
_publ_section_title
;
 Ba4Ca(B2O5)2F2: \p-Conjugation of B2O5 in the Planar Pentagonal Layer
 Achieving Large Second Harmonic Generation of Pyro-borate
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04913E
_journal_year                    2021
_chemical_formula_sum            'B4 Ba4 Ca F2 O10'
_chemical_formula_weight         830.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.684(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3888(5)
_cell_length_b                   8.8692(6)
_cell_length_c                   8.5608(6)
_cell_measurement_reflns_used    3899
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.48
_cell_volume                     610.13(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5780
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.484
_exptl_absorpt_coefficient_mu    13.225
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.522
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.249
_refine_ls_abs_structure_details
;
Flack x determined using 1192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2787
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+1.5664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                2689
_reflns_number_total             2787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04913e2.cif
_cod_data_source_block           456_0m_b
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1564714
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.6667
_shelx_estimated_absorpt_t_max   0.7456
_shelx_res_checksum              56533