Hydrothermal synthesis and structural characterization of a new layered zincophosphate co-templated by diprotonated 1,6-diaminohexane and orthoboric acid molecules
Michael Wiebcke; J. Mater. Chem. 12 (2002) 143–147; doi:10.1039/b105057p

data_7204175
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of a new
 layered zincophosphate co-templated by diprotonated 1,6-diaminohexane
 and orthoboric acid molecules
;
_journal_issue                   1
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              143
_journal_page_last               147
_journal_paper_doi               10.1039/b105057p
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C6 H22 B N2 O15 P3 Zn3'
_chemical_formula_weight         662.08
_chemical_name_systematic
;
Hexane-1,6-diammonium zinc phosphate hydrogenphosphate boric-acid (1/3/2/1/1)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2001-03-24T12:36:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.34(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.955(1)
_cell_length_b                   8.295(1)
_cell_length_c                   18.805(2)
_cell_measurement_temperature    293
_cell_volume                     2020.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5092
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.81
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                2712
_reflns_number_total             4885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105057p.txt
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21 / c'
_cod_database_code               7204175
_exptl_absorpt_correction_t_ave  0.9726