Synthesis, Crystal Structure, and Proton Conductivity of One-Dimensional, Two-Dimensional, and Three-Dimensional Zirconium Phosphonates Based on Glyphosate and Glyphosine
Marco Taddei; Anna Donnadio; Ferdinando Costantino; Riccardo Vivani; Mario Casciola; Inorganic Chemistry 52 (2013) 12131–12139; doi:10.1021/ic4019597

data_4336471
_publ_contact_author_address
;
Dipartimento di Chimica 
Universita di Perugia 
Via Elce di Sotto, 8, 06123, Perugia (Italy)
;
_publ_contact_author_email       marcotaddei@hotmail.com
_publ_contact_author_name        'Marco Taddei'
_publ_section_title
;
 Synthesis, Crystal Structure, and Proton Conductivity of One-Dimensional,
 Two-Dimensional, and Three-Dimensional Zirconium Phosphonates Based on
 Glyphosate and Glyphosine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12131
_journal_page_last               12139
_journal_paper_doi               10.1021/ic4019597
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C8 H22 N2 O18 P4 Zr'
_chemical_formula_weight         649.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.52
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4563(6)
_cell_length_b                   14.9341(12)
_cell_length_c                   13.2821(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1077.27(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7453
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.899
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_F_000             672
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                1952
_reflns_number_total             2566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4019597_si_001_1.cif
_cod_data_source_block           compound_3
_cod_original_cell_volume        1077.26(17)
_cod_database_code               4336471