Ba<sub>2</sub>B<sub>5</sub>O<sub>8</sub>(OH)<sub>2</sub>(NO<sub>3</sub>)·3H<sub>2</sub>O: the design of an alkaline earth metal borate-nitrate optimized from a hydroxylic borate.
Hu, Huaiyu; Huang, Junben; Guo, Zhiyong; Zhang, Min; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1979–1984; doi:10.1039/d1dt03660b

data_7709298
_publ_section_title
;
 Ba<sub>2</sub>B<sub>5</sub>O<sub>8</sub>(OH)<sub>2</sub>(NO<sub>3</sub>)&#x00B7;3H<sub>2</sub>O:
 the design of an alkaline earth metal borate-nitrate optimized from a
 hydroxylic borate.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1979
_journal_page_last               1984
_journal_paper_doi               10.1039/d1dt03660b
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'B5 Ba2 H6 N O15, H2 O'
_chemical_formula_sum            'B5 Ba2 H8 N O16'
_chemical_formula_weight         606.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-09-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-18 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.980(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6406(6)
_cell_length_b                   22.157(2)
_cell_length_c                   8.7863(6)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      3.00
_cell_volume                     1264.62(18)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12257
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1067 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.7835.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.353
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0360P)^2^+4.4018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                2394
_reflns_number_total             2904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt03660b2.cif
_cod_data_source_block           123
_cod_depositor_comments          'Adding full bibliography for 7709298.cif.'
_cod_original_cell_volume        1264.60(19)
_cod_original_formula_sum        'H8 B5 Ba2 N O16'
_cod_database_code               7709298
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.032) H2(0.033) H3(0.033) H4(0.071) H5(0.071)
 Fixed X: H1(0.9947) H2(0.5148) H3(0.6937) H4(0.6585) H5(0.5405)
 Fixed Y: H1(0.144) H2(0.3547) H3(0.398) H4(0.6123) H5(0.6616)
 Fixed Z: H1(0.7975) H2(1.0217) H3(1.1031) H4(0.7158) H5(0.7158)
;
_olex2_submission_special_instructions 'No special instructions were received'