Cotemplating Ionothermal Synthesis of a New Open-Framework Aluminophosphate with Unique Al/P Ratio of 6/7
Xing, Hongzhu; Li, Jiyang; Yan, Wenfu; Chen, Peng; Jin, Zhao; Yu, Jihong; Dai, Sheng; Xu, Ruren; Chemistry of Materials 20 (2008) 4179–; doi:10.1021/cm800701x

data_4001221
_publ_section_title
;
 Cotemplating Ionothermal Synthesis of a New Open-Framework
 Aluminophosphate with Unique Al/P Ratio of 6/7
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4179
_journal_paper_doi               10.1021/cm800701x
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'C10 H19 Al6 N4 O28 P7'
_chemical_formula_weight         1021.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.9640(10)
_cell_angle_beta                 78.9380(10)
_cell_angle_gamma                85.4890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0150(5)
_cell_length_b                   9.4739(6)
_cell_length_c                   19.7373(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1649.25(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10464
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.9088
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7174
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.363
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+2.0404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                5675
_reflns_number_total             7174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm800701x-file003.cif
_cod_data_source_block           c
_cod_original_cell_volume        1649.26(17)
_cod_database_code               4001221