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_4503482
_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         'C50 H110 N10 O22 Zn4, 8(C2 F6 N O4 S2)'
_chemical_formula_sum            'C66 H110 F48 N18 O54 S16 Zn4'
_chemical_formula_weight         3706.40
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.326(3)
_cell_angle_beta                 89.845(3)
_cell_angle_gamma                63.529(3)
_cell_formula_units_Z            1
_cell_length_a                   13.5478(10)
_cell_length_b                   14.4777(11)
_cell_length_c                   20.6903(17)
_cell_measurement_temperature    100(2)
_cell_volume                     3419.2(5)
_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 .979
_diffrn_measured_fraction_theta_max .979
_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  0.1272
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46853
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    4.507
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1872.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.511
_refine_diff_density_min         -.991
_refine_diff_density_rms         .123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     1945
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0018P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                6723
_reflns_number_total             11833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701187t-file008.cif
_cod_data_source_block           wg151
_cod_database_code               4503482