Coordination of Fluoro Ligands toward Sodium Ions Makes the Difference: Aqua Sodium Ions Act as Brønsted Acids in Polymerization of Vinyl Ethers and Styrenes
Chang, Chi-Tsing; Chen, Chuan-Lin; Liu, Yi-Hong; Peng, Shie-Ming; Chou, Pi-Tai; Liu, Shiuh-Tzung; Inorganic Chemistry 45 (2006) 7590–7592; doi:10.1021/ic061162k

data_4332972
_publ_section_title
;
 Coordination of Fluoro Ligands toward Sodium Ions Makes the
 Difference:&#x00A0; Aqua Sodium Ions Act as Br\/onsted Acids in
 Polymerization of Vinyl Ethers and Styrenes
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7590
_journal_page_last               7592
_journal_paper_doi               10.1021/ic061162k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C32 H16 B F24 Na O2'
_chemical_formula_weight         922.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8310(2)
_cell_length_b                   13.8310(2)
_cell_length_c                   9.8480(2)
_cell_measurement_reflns_used    17191
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1883.89(5)
_computing_cell_refinement       'Denzo-SMN & Scalepack'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Denzo-SMN & Scalepack'
_computing_molecular_graphics    SHELX
_computing_publication_material  SHELX
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f-\w scans'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18086
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_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.357
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_refine_ls_extinction_coef       0.0162(71)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_obs          0.0677
_refine_ls_shift/esd_max         0.107
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1561P)^2^+0.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2479
_refine_ls_wR_factor_obs         0.2162
_reflns_number_observed          1639
_reflns_number_total             2165
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic061162ksup1.cif
_cod_data_source_block           ic8531
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1561P)^2^+0.3217P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1561P)^2^+0.3217P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               4332972