(NH<sub>4</sub>)<sub>3</sub>[B(OH)<sub>3</sub>]<sub>2</sub>(COOH)<sub>3</sub>: a graphite-like UV nonlinear optical material with a large birefringence <i>via</i> structural optimization.
Deng, Yalan; Wang, Lei; Ge, Yuwei; Huang, Ling; Gao, Daojiang; Bi, Jian; Zou, Guohong; Chemical communications (Cambridge, England) 56 (2020) 9982–9985; doi:10.1039/d0cc01881c

data_7126943
_publ_section_title
;
 (NH<sub>4</sub>)<sub>3</sub>[B(OH)<sub>3</sub>]<sub>2</sub>(COOH)<sub>3</sub>:
 a graphite-like UV nonlinear optical material with a large birefringence
 <i>via</i> structural optimization.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9982
_journal_page_last               9985
_journal_paper_doi               10.1039/d0cc01881c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C3 H21 B2 N3 O12'
_chemical_formula_weight         312.85
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-20 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.737(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6478(12)
_cell_length_b                   3.6669(5)
_cell_length_c                   18.5931(18)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.78
_cell_volume                     725.90(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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    0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8252
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.140
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             332
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.1853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                2339
_reflns_number_total             2637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc01881c2.cif
_cod_data_source_block           mo_0620_5_0m
_cod_depositor_comments          'Adding full bibliography for 7126943.cif.'
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               7126943