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_4503480
_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 Mn4 N10 O23, 8(C2 F6 N O4 S2)'
_chemical_formula_sum            'C66 H110 F48 Mn4 N18 O55 S16'
_chemical_formula_weight         3680.61
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.700(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.9460(18)
_cell_length_b                   13.4744(8)
_cell_length_c                   50.082(2)
_cell_measurement_temperature    100(2)
_cell_volume                     27759(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 .983
_diffrn_measured_fraction_theta_max .983
_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  0.154
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            139417
_diffrn_reflns_theta_full        70.76
_diffrn_reflns_theta_max         70.76
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    6.561
_exptl_absorpt_correction_T_max  0.269
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'WinGX - Version 1.70.01'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.761
_refine_diff_density_min         -1.108
_refine_diff_density_rms         .124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2076
_refine_ls_number_reflns         26272
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0568P)^2^+227.5532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                17282
_reflns_number_total             26272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701187t-file006.cif
_cod_data_source_block           wg147
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4503480