|(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_4328276
_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 Co N O16 P4'
_chemical_formula_weight         593.90
_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                 95.0680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9024(7)
_cell_length_b                   14.2796(11)
_cell_length_c                   15.0637(11)
_cell_measurement_reflns_used    3352
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.70
_cell_volume                     1907.5(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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13790
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.453
_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            blue
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+4.5089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                3589
_reflns_number_total             4772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022903_si_002_1.cif
_cod_data_source_block           CoAlPO-CJ69
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328276