A new route for the synthesis of open-framework metal phosphates using organophosphates
Neeraj, S.; Forster, P. M.; Rao, C. N. R.; Cheetham, A. K.; Chemical Communications  (2001) 2716–; doi:10.1039/b107898b

data_7125513
_publ_section_title
;
 A new route for the synthesis of open-framework metal phosphates using
 organophosphates
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2716
_journal_paper_doi               10.1039/b107898b
_journal_year                    2001
_chemical_formula_sum            'C5 H21 N3 O16 P4 Zn3'
_chemical_formula_weight         699.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                81.119(15)
_cell_angle_beta                 83.643(12)
_cell_angle_gamma                72.647(11)
_cell_formula_units_Z            2
_cell_length_a                   8.4408(13)
_cell_length_b                   9.2630(16)
_cell_length_c                   13.843(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1018.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Siemen's SMART-CCD'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6032
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.903
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunky
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.4mm
_exptl_crystal_size_mid          0.11mm
_exptl_crystal_size_min          0.07mm
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0826P)^2^+0.1508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3916
_reflns_number_total             4388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107898b.txt
_cod_data_source_block           sad_(Compound_I)
_cod_database_code               7125513