Synthesis, crystal and molecular structure of alkali metal nonaflates
Brüdgam, Irene; Lentz, Dieter; Vorbrüggen, Helmut; CrystEngComm 12 (2010) 795–; doi:10.1039/b916157k

data_7211883
_publ_section_title
;
 Synthesis, crystal and molecular structure of alkali metal nonaflates
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              795
_journal_paper_doi               10.1039/b916157k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C4 H2 F9 Na O4 S'
_chemical_formula_weight         340.11
_chemical_name_common            'Sodium Nonafluorobutylsulfonate hydrate'
_chemical_name_systematic        'Sodium Nonafluorobutylsulfonate hydrate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.122(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   17.165(5)
_cell_length_b                   5.634(5)
_cell_length_c                   11.085(5)
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      1.2
_cell_volume                     1055.3(11)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans with .3 deg in omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1737
_diffrn_reflns_av_sigmaI/netI    0.1497
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8136
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelett
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2639
_reflns_number_gt                862
_reflns_number_total             1874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916157k.txt
_cod_data_source_block           orgvor5
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7211883