Synthesis of a layered zinc phosphate, [NH3(CH2)2NH2(CH2)3NH3][Zn2(PO4)(HPO4)2]·H2O, and its transformation to a extra-large pore three-dimensional zinc phosphate, [NH3(CH2)2NH2(CH2)3NH3][Zn3(PO4)(HPO4)3]
Natarajan, Srinivasan; Chemical Communications  (2002) 780–; doi:10.1039/b200293k

data_7114145
_publ_section_title
;
 Synthesis of a layered zinc phosphate,
 [NH3(CH2)2NH2(CH2)3NH3][Zn2(PO4)(HPO4)2]&#x00B7;H2O, and its
 transformation to a extra-large pore three-dimensional zinc phosphate,
 [NH3(CH2)2NH2(CH2)3NH3][Zn3(PO4)(HPO4)3]
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              780
_journal_paper_doi               10.1039/b200293k
_journal_year                    2002
_chemical_formula_sum            'C5 H21 N3 O16 P4 Zn3'
_chemical_formula_weight         699.24
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                81.1140(10)
_cell_angle_beta                 83.6420(10)
_cell_angle_gamma                72.626(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4557(2)
_cell_length_b                   9.28440(10)
_cell_length_c                   13.8599(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1023.57(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  SHELXTL-PLUS
_computing_structure_solution    SHELXTL-PLUS
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4348
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.882
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.681841
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_description       colorless
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_obs          0.0299
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0808
_refine_ls_wR_factor_obs         0.0752
_reflns_number_observed          2484
_reflns_number_total             2904
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b200293k.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1023.57(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114145