Strongly hydrogen bonded interlocked infinite double helices in a crown ether based gadolinium(iii) hexacyanoferrate(iii) supramolecule
Rajesh Koner; Malabika Nayak; George Ferguson; John N. Low; Christopher Glidewell; Phalguni Misra; Sasankasekhar Mohanta; CrystEngComm 7 (2005) 129–; doi:10.1039/b418173e

data_7203720
_publ_section_title
;
 Strongly hydrogen bonded interlocked infinite double helices in a
 crown ether based gadolinium(iii) hexacyanoferrate(iii) supramolecule
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              129
_journal_paper_doi               10.1039/b418173e
_journal_volume                  7
_journal_year                    2005
_chemical_compound_source        'Synthesised by authors, see text'
_chemical_formula_moiety         'C12 H30 Gd O9, C6 Fe N6, 2(H2 O)'
_chemical_formula_sum            'C18 H34 Fe Gd N6 O11'
_chemical_formula_weight         723.61
_chemical_name_common
;(Trisaqua(18-crown-6)gadolinium(iii)) hexacyanoferrate(iii)
dihydrate
;
_chemical_name_systematic
;
[Trisaqua(18-crown-6)gadolinium(III)] hexacyanoferrate(III)
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                67.8170(9)
_cell_angle_beta                 70.6090(10)
_cell_angle_gamma                65.7330(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9119(2)
_cell_length_b                   11.0748(2)
_cell_length_c                   14.0183(3)
_cell_measurement_reflns_used    6412
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.10
_cell_volume                     1398.34(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO & COLLECT '
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL  and SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28962
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS  (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.7903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                6067
_reflns_number_total             6412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b418173e.txt
_cod_data_source_block           GdCrown
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7203720