Polynuclear Metal Complexes Obtained from the Task-Specific Ionic Liquid Betainium Bistriflimide
Nockemann, Peter; Thijs, Ben; Hecke, Kristof Van; Meervelt, Luc Van; Binnemans, Koen; Crystal Growth & Design 8 (2008) 1353–; doi:10.1021/cg701187t

data_4503481
_publ_section_title
;
 Polynuclear Metal Complexes Obtained from the Task-Specific Ionic Liquid
 Betainium Bistriflimide
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1353
_journal_paper_doi               10.1021/cg701187t
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety
'C60 H132 N12 Ni5 O30, 10(C2 F6 N O4 S2), 2(O), O'
_chemical_formula_sum            'C80 H132 F60 N22 Ni5 O73 S20'
_chemical_formula_weight         4644.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.251(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.789(3)
_cell_length_b                   26.899(3)
_cell_length_c                   16.243(2)
_cell_measurement_temperature    100(2)
_cell_volume                     8841(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_sigmaI/netI    0.2001
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29793
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    4.216
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4700
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         15545
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                8040
_reflns_number_total             15545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701187t-file007.cif
_cod_data_source_block           wg148
_cod_original_cell_volume        8841.3(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4503481