1,5-Diaminopentane As A Structure-Directing Agent for Zincophosphate Networks: Zn3(PO4)2(C5H14N2)2·3H2O and C5H16N2·Zn3(PO4)2(HPO4)·H2O
Harrison, William T.A.; Currie, William R.; Crystals 2 (2012) 974–983; doi:10.3390/cryst2030974

data_1508392
_publ_section_title
;
 1,5-Diaminopentane As A Structure-Directing Agent for Zincophosphate
 Networks: Zn3(PO4)2(C5H14N2)2&#x00B7;3H2O and
 C5H16N2&#x00B7;Zn3(PO4)2(HPO4)&#x00B7;H2O
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              974
_journal_page_last               983
_journal_paper_doi               10.3390/cryst2030974
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'H O12 P3 Zn3, C5 H16 N2, H2 O'
_chemical_formula_sum            'C5 H19 N2 O13 P3 Zn3'
_chemical_formula_weight         604.24
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.979(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3275(15)
_cell_length_b                   8.3235(11)
_cell_length_c                   18.588(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1739.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10734
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    4.447
_exptl_absorpt_correction_T_max  0.4150
_exptl_absorpt_correction_T_min  0.2693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.972
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                3105
_reflns_number_total             4954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C5H19N2O13P3Zn3_P21_c_crystals-02-00974-s001DC136.cif
_cod_data_source_block           test_chateigner_1508392
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508392