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_4507708
_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_moiety
;
2(C35 H36 0.5Gd O24 S5),2(C6 H11 N2 O), 0.42Gd, 14.5(H2 O)
;
_chemical_formula_sum            'C82 H115 Gd1.42 N4 O60.5 S10'
_chemical_formula_weight         2668.68
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-16T10:32:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 122.090(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.404(2)
_cell_length_b                   19.1752(7)
_cell_length_c                   22.1972(11)
_cell_measurement_reflns_used    11797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8603
_cell_measurement_theta_min      3.4867
_cell_volume                     12045.6(15)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0221678957
_diffrn_orient_matrix_UB_12      0.0139493341
_diffrn_orient_matrix_UB_13      0.0089802877
_diffrn_orient_matrix_UB_21      -0.0094323389
_diffrn_orient_matrix_UB_22      0.0341850866
_diffrn_orient_matrix_UB_23      -0.0058402065
_diffrn_orient_matrix_UB_31      0.006851827
_diffrn_orient_matrix_UB_32      0.0020488547
_diffrn_orient_matrix_UB_33      0.0361305036
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40734
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         3.5
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5480
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.319
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         12603
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                7769
_reflns_number_total             12603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg4000999_si_001.cif
_cod_data_source_block           101208e
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_formula_sum        'C82 H115 Gd1.42 N4 O60.50 S10'
_cod_database_code               4507708