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_7114144
_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 H22 N3 O13 P3 Zn2'
_chemical_formula_weight         555.91
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3980(3)
_cell_length_b                   13.76560(10)
_cell_length_c                   8.9235(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1737.07(5)
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7042
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.742537
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_description       Colorless
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0881
_refine_ls_wR_factor_obs         0.0810
_reflns_number_observed          1934
_reflns_number_total             2479
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b200293k.txt
_cod_data_source_block           junk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0378P)^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^)+(0.0378P)^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_sg_symbol_H-M      P21/c
_cod_database_code               7114144