[H~3~N(CH~2~)~3~NH~3~]~0.5~[ZnPO~4~], an organically templated zincophosphate analogue of the aluminosilicate zeolite edingtonite
Harrison, William T. A.; Acta Crystallographica Section E 57 (2001) m248–m250; doi:10.1107/S1600536801008327

data_2200280
_publ_section_title
;
 [H~3~N(CH~2~)~3~NH~3~]~0.5~[ZnPO~4~], an organically templated
 zincophosphate analogue of the aluminosilicate zeolite edingtonite
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m248
_journal_page_last               m250
_journal_paper_doi               10.1107/S1600536801008327
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '0.5C3 H12 N2, Zn P O4'
_chemical_formula_sum            'C1.875 H7.5 N1.25 O5 P1.25 Zn1.25'
_chemical_formula_weight         198.42
_chemical_name_systematic
;
propane-1,3-diammonium bis(zinc phosphate)
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   9.9015(12)
_cell_length_b                   9.9015(12)
_cell_length_c                   13.4199(16)
_cell_measurement_reflns_used    3235
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.58
_cell_volume                     1315.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SMART
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), ATOMS (Shape Software, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0976
_diffrn_reflns_av_sigmaI/netI    .0576
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10634
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.86
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             770
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .04
_refine_diff_density_max         2.660
_refine_diff_density_min         -2.549
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          .100
_refine_ls_R_factor_gt           .085
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1153P)^2^+13.2499P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .222
_reflns_number_gt                1620
_reflns_number_total             1923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6049.cif
_cod_data_source_block           I
_cod_database_code               2200280
_cod_database_fobs_code          2200280