Zn(1,3-DAP)[B4O7]: a rare chiral zeolitic framework constructed of four-connected [B4O9] clusters with a single-stranded helical channel
Chun-Yang Pan; Li-Juan Zhong; Feng-Hua Zhao; Hong-Mei Yang; Jian Zhou; Chem.Commun. 51 (2015) 753–; doi:10.1039/C4cc08202H

data_7116404
_publ_section_title
;
 Zn(1,3-DAP)[B4O7]: a rare chiral zeolitic framework constructed of
 four-connected [B4O9] clusters with a single-stranded helical channel
;
_journal_name_full               Chem.Commun.
_journal_page_first              753
_journal_paper_doi               10.1039/C4cc08202H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C H B N O Zn'
_chemical_formula_weight         119.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   8.670(4)
_cell_length_b                   8.670(4)
_cell_length_c                   12.722(13)
_cell_measurement_temperature    296(2)
_cell_volume                     956.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5272
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    6.203
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+0.3166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                849
_reflns_number_total             853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08202h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        956.2(12)
_cod_database_code               7116404