Perfect balance harmony in Ba<sub>2</sub>NO<sub>3</sub>(OH)<sub>3</sub>: a beryllium-free nitrate as a UV nonlinear optical material.
Dong, Xuehua; Huang, Ling; Liu, Qingyu; Zeng, Hongmei; Lin, Zhien; Xu, Dingguo; Zou, Guohong; Chemical communications (Cambridge, England) 54 (2018) 5792–5795; doi:10.1039/c8cc03007c

data_7121699
_publ_section_title
;
 Perfect balance harmony in Ba<sub>2</sub>NO<sub>3</sub>(OH)<sub>3</sub>:
 a beryllium-free nitrate as a UV nonlinear optical material.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5792
_journal_page_last               5795
_journal_paper_doi               10.1039/c8cc03007c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'Ba2 H3 N O6'
_chemical_formula_weight         387.71
_space_group_IT_number           189
_space_group_name_Hall           'P -6 -2'
_space_group_name_H-M_alt        'P -6 2 m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-09 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   6.9069(3)
_cell_length_b                   6.9069(3)
_cell_length_c                   3.8028(4)
_cell_measurement_reflns_used    1252
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      3.41
_cell_volume                     157.109(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1238
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    12.422
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    4.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             170
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       0.124(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         138
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0054
_refine_ls_R_factor_gt           0.0054
_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^)+(0.0000P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0129
_refine_ls_wR_factor_ref         0.0129
_reflns_number_gt                138
_reflns_number_total             138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc03007c2.cif
_cod_data_source_block           x
_cod_depositor_comments          'Adding full bibliography for 7121699.cif.'
_cod_original_sg_symbol_H-M      P-62m
_cod_original_formula_sum        'H3 N1 O6 Ba2'
_cod_database_code               7121699
_publcif_funding_html
;
;