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_4104323
_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            'C11.58 H15.25 B0.67 Li0.67 N5.67 O0.17'
_chemical_formula_weight         248.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           207
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4 2 3'
_symmetry_space_group_name_H-M   'P 4 3 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            36
_cell_length_a                   26.292(3)
_cell_length_b                   26.292(3)
_cell_length_c                   26.292(3)
_cell_measurement_temperature    100(2)
_cell_volume                     18175(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            117831
_diffrn_reflns_theta_full        22.73
_diffrn_reflns_theta_max         22.73
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9842
_exptl_crystal_density_diffrn    0.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4719
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(6)
_refine_ls_extinction_coef       0.0188(12)
_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   1.469
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.472
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.1161
_refine_ls_shift/su_max          0.258
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2805
_refine_ls_wR_factor_ref         0.3297
_reflns_number_gt                3273
_reflns_number_total             4113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901725v_si_002_1.cif
_cod_data_source_block           LIF-1-Li
_cod_original_cell_volume        18175(3)
_cod_database_code               4104323