Crystalline Phases of Poly(Ethylene Oxide) Oligomers and Sodium Triflate: Changes in Coordination and Conformation with Chain Length
Rhodes, Christopher P.; Khan, Masood; Frech, Roger; The Journal of Physical Chemistry B 106 (2002) 10330–; doi:10.1021/jp0141981

data_1507493
_publ_section_title
;
 Crystalline Phases of Poly(Ethylene Oxide) Oligomers and Sodium
 Triflate:&#x00A0; Changes in Coordination and Conformation with Chain
 Length
;
_journal_issue                   40
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              10330
_journal_paper_doi               10.1021/jp0141981
_journal_volume                  106
_journal_year                    2002
_chemical_formula_sum            'C11 H22 F3 Na O8 S'
_chemical_formula_weight         394.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 107.549(7)
_cell_angle_gamma                90.00
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_cell_length_a                   15.3093(12)
_cell_length_b                   9.6185(7)
_cell_length_c                   12.6945(13)
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_cell_measurement_theta_min      5.07
_cell_volume                     1782.3(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4045
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       plate
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_refine_ls_shift/esd_mean        0.000
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.4991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1029
_refine_ls_wR_factor_obs         0.0958
_reflns_number_observed          2649
_reflns_number_total             3135
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            rf969b.cif
_cod_data_source_block           rf969b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.4991P] 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^)+(0.0513P)^2^+0.4991P] 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      P2(1)/c
_cod_database_code               1507493