Origin of the structure-directing effect resulting in identical topological open-framework materials
Liang Xin; Huai Sun; Ruren Xu; Wenfu Yan; Scientific Reports 5 (2015) 14940–; doi:10.1038/srep14940

data_1548524
_publ_section_title
;
 Origin of the structure-directing effect resulting in identical
 topological open-framework materials
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14940
_journal_paper_doi               10.1038/srep14940
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C3 H12 Al3 F N O13 P3'
_chemical_formula_weight         462.99
_space_group_IT_number           2
_symmetry_cell_setting           P-1
_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
_cell_angle_alpha                86.769(4)
_cell_angle_beta                 79.946(4)
_cell_angle_gamma                87.846(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1231(14)
_cell_length_b                   9.2411(14)
_cell_length_c                   9.3426(15)
_cell_measurement_temperature    293(2)
_cell_volume                     774.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.1243
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3826
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                1455
_reflns_number_total             2207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CHA_isopropylamine.cif
_cod_data_source_block           ywfp-1
_cod_original_sg_symbol_H-M      triclinic
_cod_database_code               1548524