Dimensional reduction in zirconium phosphate; from layers to ribbons to chains
Gatta, Giacomo D.; Masci, Silvia; Vivani, Riccardo; Journal of Materials Chemistry 13 (2003) 1215–; doi:10.1039/b211004k

data_7204567
_publ_section_title
;
 Dimensional reduction in zirconium phosphate; from layers to ribbons
 to chains
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1215
_journal_paper_doi               10.1039/b211004k
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'F2 H18 N4 O9 P2 Zr'
_chemical_formula_weight         409.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Nov 4 2002'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.889(3)
_cell_length_b                   10.520(3)
_cell_length_c                   12.412(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1281.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.450
_diffrn_measured_fraction_theta_max 0.450
_diffrn_measurement_device_type
;
XCALIBUR CCD Oxford Instruments diffractometer
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3345
_diffrn_reflns_theta_full        32.84
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         5.68
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.114
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          2.924
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                1483
_reflns_number_total             2142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211004k.txt
_cod_data_source_block           Compound_1
_cod_original_cell_volume        1281.2(2)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_formula_sum        'H18 F2 N4 O9 P2 Zr'
_cod_database_code               7204567