H3N(CH2)6NH3·Zn4(PO4)2(HPO4)2·3H2O: a novel three-dimensional zinc phosphate framework containing 5- and 20-rings
Rodgers, Jennifer A.; Harrison, William T. A.; Journal of Materials Chemistry 10 (2000) 2853–; doi:10.1039/b004994h

data_7204009
_publ_section_title
;
 H3N(CH2)6NH3&#x00B7;Zn4(PO4)2(HPO4)2&#x00B7;3H2O: a novel
 three-dimensional zinc phosphate framework containing 5- and 20-rings
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2853
_journal_paper_doi               10.1039/b004994h
_journal_volume                  10
_journal_year                    2000
_chemical_compound_source
;
hydrothermal reaction
;
_chemical_formula_moiety         ' C6 H26 Zn4 P4 O18.94 N2 '
_chemical_formula_sum            'C6 H26 N2 O18.94 P4 Zn4'
_chemical_formula_weight         815.69
_chemical_melting_point          'decomposes before melting'
_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_date             00-05-02
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                97.869(2)
_cell_angle_beta                 93.302(2)
_cell_angle_gamma                91.828(2)
_cell_formula_units_Z            2
_cell_length_a                   5.2016(4)
_cell_length_b                   13.6024(11)
_cell_length_c                   17.2394(13)
_cell_measurement_reflns_used    1337
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.65
_cell_volume                     1205.29(16)
_diffrn_ambient_temperature      298
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_number            6986
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    4.28
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.25
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             801.73
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       28.8(61)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0589
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2385
_refine_ls_R_factor_obs          0.0436
_refine_ls_shift/su_max          0.002422
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 0.565E-01 0.690E-01 0.266E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0535
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_observed          2385
_reflns_number_total             4213
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            b004994h.txt
_cod_data_source_block           jenny20
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1205.3
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C6 H26 Zn4 P4 O18.94 N2 '
_cod_database_code               7204009