Open-framework beryllium phosphates with a zeolitic CrB4topology and their structural analogues containing 12-ring channels
Wang, Kangcai; Li, Jing; Xu, Dingguo; Luo, Daibing; Lin, Zhien; CrystEngComm 17 (2015) 2162–; doi:10.1039/C4CE02226B

data_7219469
_publ_section_title
;
 Open-framework beryllium phosphates with a zeolitic CrB4topology and
 their structural analogues containing 12-ring channels
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2162
_journal_paper_doi               10.1039/C4CE02226B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C5 H9 Be3 N O13 P3'
_chemical_formula_weight         411.07
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-08 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                62.332(7)
_cell_angle_beta                 79.518(5)
_cell_angle_gamma                84.052(5)
_cell_formula_units_Z            2
_cell_length_a                   4.8173(3)
_cell_length_b                   12.0871(7)
_cell_length_c                   12.6085(9)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6290
_cell_measurement_theta_min      3.9910
_cell_volume                     639.20(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8994
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    5.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1582P)^2^+0.7503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                2045
_reflns_number_total             2277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02226b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7219466--7219469.cif.'
_cod_original_cell_volume        639.21(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219469