Stereochemistry of cage amine complexes ‒ probing the ligand conformational flexibility with hydrogen bonds
Ling, Irene; Sobolev, Alexandre N.; Hashim, Rauzah; Harrowfield, Jack M.; CrystEngComm 16 (2014) 11058–; doi:10.1039/C4CE01980F

data_7218680
_publ_section_title
;
 Stereochemistry of cage amine complexes -- probing the ligand
 conformational flexibility with hydrogen bonds
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              11058
_journal_paper_doi               10.1039/C4CE01980F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C14 H30 Cl2 Co N6, 3(Cl), 3.67(H2 O)'
_chemical_formula_sum            'C14 H37.33 Cl5 Co N6 O3.67'
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 ? 
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
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_computing_molecular_graphics    'Mercury CSD v. 2.3 (2009)'
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'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       '\w scans'
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1219
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
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_refine_diff_density_max         0.698
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         24665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.7600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                22189
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01980f1.cif
_cod_data_source_block           cmpnd01
_cod_depositor_comments
'Adding full bibliography for 7218680--7218682.cif.'
_cod_original_cell_volume        2464.05(8)
_cod_database_code               7218680