Vibrations of a chelated proton in a protonated tertiary diamine.
Beran, Gregory J. O.; Chronister, Eric L.; Daemen, Luke L.; Moehlig, Aaron R.; Mueller, Leonard J.; Oomens, Jos; Rice, Andrew; Santiago-Dieppa, David R; Tham, Fook S.; Theel, Kelly; Yaghmaei, Sepideh; Morton, Thomas Hellman; Physical chemistry chemical physics : PCCP 13 (2011) 20380–20392; doi:10.1039/c1cp22065a

data_7206884
_publ_section_title
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 Vibrations of a chelated proton in a protonated tertiary diamine.
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_journal_issue                   45
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20380
_journal_page_last               20392
_journal_paper_doi               10.1039/c1cp22065a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C8 H21 I N2'
_chemical_formula_weight         272.17
_chemical_name_systematic
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 ? 
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_space_group_IT_number           63
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_cell_angle_beta                 90.00
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_cell_length_a                   8.8848(6)
_cell_length_b                   10.8203(7)
_cell_length_c                   11.8758(7)
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_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.37
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       'thin plate frag'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+1.3735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                863
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_cod_data_source_file            c1cp22065a.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7206884