Constructing Multicomponent Materials Involving Inclusion of Mono- and Bis-Imidazolium Cations in Gadolinium(III)-p-sulfonatocalix[5]arene Coordination Networks
Ling, Irene; Boulos, Ramiz A.; Skelton, Brian W.; Sobolev, Alexandre N.; Alias, Yatimah; Raston, Colin L.; Crystal Growth & Design 13 (2013) 2025–; doi:10.1021/cg4000999

data_4507709
_publ_section_title
;
 Constructing Multicomponent Materials Involving Inclusion of Mono- and
 Bis-Imidazolium Cations in Gadolinium(III)-p-sulfonatocalix[5]arene
 Coordination Networks
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2025
_journal_paper_doi               10.1021/cg4000999
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C220 H288 Gd2 N20 O127 S20'
_chemical_formula_weight         6200.40
_chemical_name_systematic
; 
 ? 
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_cell_angle_alpha                104.299(2)
_cell_angle_beta                 101.711(2)
_cell_angle_gamma                103.672(2)
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_cell_length_a                   18.4693(5)
_cell_length_b                   18.5141(5)
_cell_length_c                   21.9625(6)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100(2)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.998
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'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_full        24.71
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_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99409
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.636
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_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         23143
_refine_ls_number_restraints     413
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_refine_ls_R_factor_all          0.1992
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3467
_refine_ls_wR_factor_ref         0.3630
_reflns_number_gt                17105
_reflns_number_total             23143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4000999_si_003.cif
_cod_data_source_block           101216c
_cod_database_code               4507709