The first polymer with a fluorosilicate backbone and a non-polar shell
Pietschnig, Rudolf; Merz, Klaus; Chemical Communications  (2001) 1210–; doi:10.1039/b102853g

data_7114671
_publ_section_title
;
 The first polymer with a fluorosilicate backbone and a non-polar shell
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1210
_journal_paper_doi               10.1039/b102853g
_journal_year                    2001
_chemical_formula_sum            'C25.5 H28 F4 K O0.5 Si'
_chemical_formula_weight         485.67
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.50(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.63(2)
_cell_length_b                   11.432(12)
_cell_length_c                   17.03(2)
_cell_measurement_reflns_used    79
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      19.28
_cell_measurement_theta_min      3.26
_cell_volume                     5005(9)
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'BRUKER axs SHELXTL-PLUS'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.469
_diffrn_measured_fraction_theta_max 0.469
_diffrn_measurement_device_type  'Bruker axs CCD 1000'
_diffrn_measurement_method       omega-scan
_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  0.1068
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12812
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.679979
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                2282
_reflns_number_total             4431
_reflns_threshold_expression     '>2sigma(I) computing_data_collection SMART'
_cod_data_source_file            b102853g.txt
_cod_data_source_block           md500b1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.0000P] 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^)+(0.0584P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        5005(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C25.50 H28 F4 K O0.50 Si'
_cod_database_code               7114671