Zeolite RHO-Type Net with the Lightest Elements
Tao Wu; Jian Zhang; Cong Zhou; Le Wang; Xianhui Bu; Pingyun Feng; Journal of the American Chemical Society 131 (2009) 6111–6113; doi:10.1021/ja901725v

data_4104327
_publ_section_title
;
 Zeolite RHO-Type Net with the Lightest Elements
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6111
_journal_page_last               6113
_journal_paper_doi               10.1021/ja901725v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C3.11 H2.22 B0.11 Li0.11 N0.89'
_chemical_formula_weight         54.03
_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
_cell_angle_alpha                93.650(3)
_cell_angle_beta                 100.360(3)
_cell_angle_gamma                90.017(3)
_cell_formula_units_Z            36
_cell_length_a                   10.5980(4)
_cell_length_b                   10.6009(5)
_cell_length_c                   21.6596(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2388.72(18)
_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_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  0.1141
_diffrn_reflns_av_sigmaI/netI    0.1564
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12165
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.2292
_refine_ls_R_factor_gt           0.1706
_refine_ls_shift/su_max          0.765
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+57.6464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4101
_refine_ls_wR_factor_ref         0.4546
_reflns_number_gt                2533
_reflns_number_total             4456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901725v_si_002_5.cif
_cod_data_source_block           LiB(Bim)4
_cod_database_code               4104327