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_7001901
_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         '2(O20 P5 Zn5), 9(C H6 N), H2 O'
_chemical_formula_sum            'C9 H56 F0 N9 O41 P10 Zn10'
_chemical_formula_weight         1910.03
_chemical_name_common            ZnPO-EU2
_chemical_name_systematic
;
?
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-07-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.293(3)
_cell_length_b                   13.782(3)
_cell_length_c                   14.011(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2566.9(10)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Platon (Spek 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         SRS
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84620
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18325
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    9.021
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1902
_refine_diff_density_max         1.209
_refine_diff_density_min         -3.463
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.336(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5416
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+9.1084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                5193
_reflns_number_total             5416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906934h.txt
_cod_data_source_block           oxygen
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        2567.0(9)
_cod_original_sg_symbol_H-M      Pnn2
_cod_database_code               7001901