A facile strategy to adjust the density of planar triangle units in lead borate‒nitrates
Song, Jun-Ling; Xu, Xiang; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao; CrystEngComm 17 (2015) 3953–; doi:10.1039/C5CE00509D

data_7220282
_publ_section_title
;
 A facile strategy to adjust the density of planar triangle units in lead
 borate--nitrates
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3953
_journal_paper_doi               10.1039/C5CE00509D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'B2 H N3 O19 Pb8'
_chemical_formula_weight         2026.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.559(3)
_cell_angle_beta                 79.021(3)
_cell_angle_gamma                88.640(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0637(3)
_cell_length_b                   9.9713(4)
_cell_length_c                   11.6123(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1027.14(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    65.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20390
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    6.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.1600
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0218
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0364
_reflns_number_gt                3208
_reflns_number_total             3614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00509d2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_radiation_source' tag replaced with
'_diffrn_radiation_source' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

 Adding full bibliography for 7220280--7220282.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H B2 N3 O19 Pb8'
_cod_database_code               7220282