Na<sub>2</sub>(C<sub>4</sub>O<sub>4</sub>)(H<sub>3</sub>BO<sub>3</sub>)(H<sub>2</sub>O)<sub>4</sub>·H<sub>3</sub>BO<sub>3</sub>: the first borate-squarate with strong SHG response obtained by superior synergy.
Yan, Dong; Ma, Yao; Huang, Hongbo; Zhang, Bingbing; Tang, Ru-Ling; Hu, Liang; Mao, Fei-Fei; Zheng, Jie; Zhang, Xiu-Du; Li, Shu-Fang; Chemical communications (Cambridge, England) 59 (2022) 219–222; doi:10.1039/d2cc05307a

data_7131058
_publ_section_title
;
 Na<sub>2</sub>(C<sub>4</sub>O<sub>4</sub>)(H<sub>3</sub>BO<sub>3</sub>)(H<sub>2</sub>O)<sub>4</sub>&#xb7;H<sub>3</sub>BO<sub>3</sub>:
 the first borate-squarate with strong SHG response obtained by superior
 synergy.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              219
_journal_page_last               222
_journal_paper_doi               10.1039/d2cc05307a
_journal_volume                  59
_journal_year                    2022
_chemical_formula_moiety         'C4 H11 B Na2 O11, B H3 O3'
_chemical_formula_sum            'C4 H14 B2 Na2 O14'
_chemical_formula_weight         353.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2cljr8
_audit_creation_date             2022-07-25
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9611(5)
_cell_length_b                   16.1581(11)
_cell_length_c                   12.5919(9)
_cell_measurement_reflns_used    5309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.52
_cell_volume                     1416.31(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.521
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0777 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8277.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.27(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0487P)^2^+0.1483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                1649
_reflns_number_total             1746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05307a2.cif
_cod_data_source_block           a_a
_cod_depositor_comments          'Adding full bibliography for 7131058.cif.'
_cod_database_code               7131058
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1.a Riding coordinates:
 O1(H1), O12(H12), O11(H11), O5(H5A,H5B), O4(H4A,H4B), O2(H2), O10(H10), O3(H3)
;
_shelx_res_checksum              58473
_shelx_hkl_checksum              99155
_olex2_submission_special_instructions 'No special instructions were received'