#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:54:32 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/16/7121699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7121699
loop_
_publ_author_name
'Dong, Xuehua'
'Huang, Ling'
'Liu, Qingyu'
'Zeng, Hongmei'
'Lin, Zhien'
'Xu, Dingguo'
'Zou, Guohong'
_publ_section_title
;
 Perfect balance harmony in Ba₂NO₃(OH)₃:
 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0000P)²+0.0500P] where P=(Fo²+2Fc²)/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
;
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.3333 0.6667 0.0000 0.00369(10) Uani 1 6 d S
O1 O 0.1796(4) 0.1796(4) 0.0000 0.0186(6) Uani 1 4 d SU
N1 N 0.0000 0.0000 0.0000 0.0006(7) Uani 1 12 d SU
O2 O 0.4486(3) 1.0000 -0.5000 0.0064(5) Uani 1 4 d SD
H1 H 0.331(3) 1.0000 -0.5000 0.010 Uiso 1 4 d SD
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.00397(11) 0.00397(11) 0.00313(12) 0.000 0.000 0.00199(5)
O1 0.0067(8) 0.0067(8) 0.0396(16) 0.000 0.000 0.0012(11)
N1 0.0004(8) 0.0004(8) 0.0011(11) 0.000 0.000 0.0002(4)
O2 0.0047(10) 0.0084(10) 0.0073(10) 0.000 0.000 0.0042(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ba1 O2 137.244(4) 1_556 2_665
O2 Ba1 O2 86.388(12) 1_556 .
O2 Ba1 O2 78.302(9) 2_665 .
O2 Ba1 O2 78.302(9) 1_556 2_666
O2 Ba1 O2 86.388(12) 2_665 2_666
O2 Ba1 O2 137.244(4) . 2_666
O2 Ba1 O2 78.302(9) 1_556 3_566
O2 Ba1 O2 137.244(4) 2_665 3_566
O2 Ba1 O2 137.244(5) . 3_566
O2 Ba1 O2 78.302(9) 2_666 3_566
O2 Ba1 O2 137.244(5) 1_556 3_565
O2 Ba1 O2 78.302(9) 2_665 3_565
O2 Ba1 O2 78.302(9) . 3_565
O2 Ba1 O2 137.244(4) 2_666 3_565
O2 Ba1 O2 86.388(12) 3_566 3_565
O2 Ba1 O1 69.93(5) 1_556 3_565
O2 Ba1 O1 67.32(4) 2_665 3_565
O2 Ba1 O1 69.93(5) . 3_565
O2 Ba1 O1 67.32(4) 2_666 3_565
O2 Ba1 O1 136.771(8) 3_566 3_565
O2 Ba1 O1 136.771(8) 3_565 3_565
O2 Ba1 O1 67.32(4) 1_556 2_665
O2 Ba1 O1 136.771(8) 2_665 2_665
O2 Ba1 O1 67.32(4) . 2_665
O2 Ba1 O1 136.771(8) 2_666 2_665
O2 Ba1 O1 69.93(5) 3_566 2_665
O2 Ba1 O1 69.93(5) 3_565 2_665
O1 Ba1 O1 120.0 3_565 2_665
O2 Ba1 O1 136.771(8) 1_556 .
O2 Ba1 O1 69.93(5) 2_665 .
O2 Ba1 O1 136.771(8) . .
O2 Ba1 O1 69.93(5) 2_666 .
O2 Ba1 O1 67.32(4) 3_566 .
O2 Ba1 O1 67.32(4) 3_565 .
O1 Ba1 O1 120.0 3_565 .
O1 Ba1 O1 120.0 2_665 .
O2 Ba1 Ba1 46.806(6) 1_556 1_556
O2 Ba1 Ba1 133.194(6) 2_665 1_556
O2 Ba1 Ba1 133.194(6) . 1_556
O2 Ba1 Ba1 46.806(6) 2_666 1_556
O2 Ba1 Ba1 46.806(6) 3_566 1_556
O2 Ba1 Ba1 133.194(6) 3_565 1_556
O1 Ba1 Ba1 90.0 3_565 1_556
O1 Ba1 Ba1 90.0 2_665 1_556
O1 Ba1 Ba1 90.0 . 1_556
O2 Ba1 Ba1 133.194(6) 1_556 1_554
O2 Ba1 Ba1 46.806(6) 2_665 1_554
O2 Ba1 Ba1 46.806(6) . 1_554
O2 Ba1 Ba1 133.194(6) 2_666 1_554
O2 Ba1 Ba1 133.194(6) 3_566 1_554
O2 Ba1 Ba1 46.806(6) 3_565 1_554
O1 Ba1 Ba1 90.0 3_565 1_554
O1 Ba1 Ba1 90.0 2_665 1_554
O1 Ba1 Ba1 90.0 . 1_554
Ba1 Ba1 Ba1 180.0 1_556 1_554
O2 Ba1 Ba1 104.37(4) 1_556 7_455
O2 Ba1 Ba1 44.131(6) 2_665 7_455
O2 Ba1 Ba1 104.37(4) . 7_455
O2 Ba1 Ba1 44.131(6) 2_666 7_455
O2 Ba1 Ba1 118.01(4) 3_566 7_455
O2 Ba1 Ba1 118.01(4) 3_565 7_455
O1 Ba1 Ba1 47.98(3) 3_565 7_455
O1 Ba1 Ba1 167.98(3) 2_665 7_455
O1 Ba1 Ba1 72.02(3) . 7_455
Ba1 Ba1 Ba1 90.0 1_556 7_455
Ba1 Ba1 Ba1 90.0 1_554 7_455
N1 O1 Ba1 137.98(3) . 7
N1 O1 Ba1 137.98(3) . .
Ba1 O1 Ba1 84.04(6) 7 .
O1 N1 O1 120.0 . 2
O1 N1 O1 120.0 . 3
O1 N1 O1 120.0 2 3
Ba1 O2 Ba1 165.32(8) 1_554 7_565
Ba1 O2 Ba1 86.388(12) 1_554 .
Ba1 O2 Ba1 91.738(12) 7_565 .
Ba1 O2 Ba1 91.738(12) 1_554 7_564
Ba1 O2 Ba1 86.388(12) 7_565 7_564
Ba1 O2 Ba1 165.32(8) . 7_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O2 2.7779(3) 1_556
Ba1 O2 2.7779(3) 2_665
Ba1 O2 2.7779(3) .
Ba1 O2 2.7779(3) 2_666
Ba1 O2 2.7779(3) 3_566
Ba1 O2 2.7779(3) 3_565
Ba1 O1 2.9785(19) 3_565
Ba1 O1 2.9785(19) 2_665
Ba1 O1 2.9785(19) .
Ba1 Ba1 3.8028(4) 1_556
Ba1 Ba1 3.8028(4) 1_554
Ba1 Ba1 3.98770(17) 7_455
O1 N1 1.241(2) .
O1 Ba1 2.9785(18) 7
N1 O1 1.241(2) 2
N1 O1 1.241(2) 3
O2 Ba1 2.7779(3) 1_554
O2 Ba1 2.7779(3) 7_565
O2 Ba1 2.7779(3) 7_564
