A Zeolitic Organo-Metallophosphate Hybrid Material with Bimodal Porosity
Yueh-Chun Liao; Fen-Ling Liao; Wei-Kuo Chang; Sue-Lein Wang; Journal of the American Chemical Society 126 (2004) 1320–1321; doi:10.1021/ja0390146

data_4112166
_publ_section_title
;
 A Zeolitic Organo-Metallophosphate Hybrid Material with Bimodal Porosity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1320
_journal_page_last               1321
_journal_paper_doi               10.1021/ja0390146
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C21 H22 N2 O12 P2 Zn2'
_chemical_formula_weight         687.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.213(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.581(4)
_cell_length_b                   9.1114(15)
_cell_length_c                   9.9791(16)
_cell_measurement_reflns_used    4789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      0.74
_cell_volume                     2505.9(7)
_computing_cell_refinement       'Brucker SMART'
_computing_data_collection       'Brucker SMART'
_computing_data_reduction        'Brucker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20241
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0030(5)
_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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         20241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+11.3092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                16044
_reflns_number_total             20241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0390146si20031013_093615.cif
_cod_data_source_block           fullt
_cod_database_code               4112166