|(C4NH12)4|[M4Al12P16O64] (M = Co, Zn): New Heteroatom-Containing Aluminophosphate Molecular Sieves with Two Intersecting 8-Ring Channels
Zhuo Liu; Xiaowei Song; Jiyang Li; Yi Li; Jihong Yu; Ruren Xu; Inorganic Chemistry 51 (2012) 1969–1974; doi:10.1021/ic2022903

data_4328277
_publ_section_title
;
 |(C4NH12)4|[M4Al12P16O64] (M = Co, Zn): New Heteroatom-Containing
 Aluminophosphate Molecular Sieves with Two Intersecting 8-Ring Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1969
_journal_page_last               1974
_journal_paper_doi               10.1021/ic2022903
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C4 H12 Al3 N O16 P4 Zn'
_chemical_formula_weight         600.34
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.957(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.885(7)
_cell_length_b                   14.231(11)
_cell_length_c                   15.049(11)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.97
_cell_volume                     1896(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13185
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0615P)^2^+7.0407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                3015
_reflns_number_total             4509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022903_si_002_2.cif
_cod_data_source_block           ZnAlPO-CJ69
_cod_original_cell_volume        1896(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328277