Single Crystal Structure Determination of a New Zirconium N-Ethylpyridinium Phosphonate: Zr(O3PCH2CH2NC5H5)(F-)3
Lori A. Vermeulen; Rasheta Z. Fateen; Paul D. Robinson; Inorganic Chemistry 41 (2002) 2310–2312; doi:10.1021/ic015614z

data_4317970
_publ_section_title
;
 Single Crystal Structure Determination of a New Zirconium
 N-Ethylpyridinium Phosphonate: Zr(O3PCH2CH2NC5H5)(F-)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2310
_journal_page_last               2312
_journal_paper_doi               10.1021/ic015614z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C7 H9 F3 N O3 P Zr'
_chemical_formula_weight         334.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.819(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3634(12)
_cell_length_b                   9.3090(17)
_cell_length_c                   9.8077(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1040.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1956
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.245
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0211P)^2^+0.9668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                1533
_reflns_number_total             1837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic015614z_s1.cif
_cod_data_source_block           shelxl
_cod_database_code               4317970