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_1507491
_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            'C5 H10 F3 Na O5 S'
_chemical_formula_weight         262.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_beta                 92.891(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8784(6)
_cell_length_b                   17.3462(15)
_cell_length_c                   10.8042(12)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.35
_cell_volume                     1100.28(19)
_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       '\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  0.0320
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_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2710
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.46
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+1.7785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1457
_refine_ls_wR_factor_obs         0.1331
_reflns_number_observed          1650
_reflns_number_total             1933
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            rf006a.cif
_cod_data_source_block           rf006a
_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^)+(0.0586P)^2^+1.7785P] 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^)+(0.0586P)^2^+1.7785P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1100.3(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1507491