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_4503479
_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 H116 Co3 N10 O22, C4 F12 N2 O8 S4, 8(C2 F6 N O4 S2), 2(C5 H12 N O2)'
_chemical_formula_sum            'C80 H140 Co3 F60 N22 O66 S20'
_chemical_formula_weight         4424.60
_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                107.573(19)
_cell_angle_beta                 101.12(2)
_cell_angle_gamma                91.82(2)
_cell_formula_units_Z            1
_cell_length_a                   15.283(5)
_cell_length_b                   15.535(5)
_cell_length_c                   19.275(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4261(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 .967
_diffrn_measured_fraction_theta_max .967
_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  0.1574
_diffrn_reflns_av_sigmaI/netI    0.1595
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40289
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    5.976
_exptl_absorpt_correction_T_max  0.303
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2243
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.403
_refine_diff_density_rms         .141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1492
_refine_ls_number_reflns         14548
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0990
_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^)+(0.0001P)^2^+21.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                7502
_reflns_number_total             14548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701187t-file005.cif
_cod_data_source_block           wg145
_cod_database_code               4503479