Ionothermal synthesis, structure and characterization of three-dimensional zinc phosphates
Liu, Lei; Wragg, David S.; Zhang, Hongyan; Kong, Ying; Byrne, Peter J.; Prior, Timothy J.; Warren, John E.; Lin, Zhuojia; Dong, Jinxiang; Morris, Russell E.; Dalton Transactions  (2009) 6715–6718; doi:10.1039/b906934h

data_7001902
_publ_section_title
;
 Ionothermal synthesis, structure and characterization of
 three-dimensional zinc phosphates
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6715
_journal_page_last               6718
_journal_paper_doi               10.1039/b906934h
_journal_year                    2009
_chemical_formula_moiety         'O12 P3 Zn3, C N, 2Na'
_chemical_formula_sum            'C Na2 O12 P3 Zn3'
_chemical_formula_weight         553.02
_chemical_name_common            ZnPO-EU3
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.262(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2609(11)
_cell_length_b                   15.331(3)
_cell_length_c                   8.0732(17)
_cell_measurement_temperature    123(2)
_cell_volume                     651.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84620
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4778
_diffrn_reflns_theta_full        33.11
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    11.338
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             552.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.623
_refine_diff_density_min         -1.885
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+24.8932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                1166
_reflns_number_total             1446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906934h.txt
_cod_data_source_block           mono
_cod_original_cell_volume        651.2(2)
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7001902