Chromium Chains as Polydentate Fluoride Ligands for Lanthanides
Andrew McRobbie; Asad R. Sarwar; Steven Yeninas; Harriott Nowell; Michael L. Baker; David Allan; Marshall Luban; Christopher A. Muryn; Robin G. Pritchard; Ruslan Prozorov; Grigore A. Timco; Floriana Tuna; George F. S. Whitehead; Richard E. P. Winpenny; Chem.Commun. 47 (2011) 6251–; doi:10.1039/c1cc11516b

data_7106482
_publ_section_title
;
 Chromium Chains as Polydentate Fluoride Ligands for Lanthanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              6251
_journal_paper_doi               10.1039/c1cc11516b
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C91 H175 Cr6 F8 N O36.50 Y2'
_chemical_formula_sum            'C91 H175 Cr6 F8 N O36.5 Y2'
_chemical_formula_weight         2509.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-03-13T23:43:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.349(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.4797(9)
_cell_length_b                   19.2626(5)
_cell_length_c                   34.6490(10)
_cell_measurement_reflns_used    16492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.465
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     27799.0(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.11151E-1
_diffrn_orient_matrix_UB_12      -0.149265E-1
_diffrn_orient_matrix_UB_13      -0.175354E-1
_diffrn_orient_matrix_UB_21      -0.178584E-1
_diffrn_orient_matrix_UB_22      0.200751E-1
_diffrn_orient_matrix_UB_23      -0.263667E-1
_diffrn_orient_matrix_UB_31      0.115402E-1
_diffrn_orient_matrix_UB_32      0.454891E-1
_diffrn_orient_matrix_UB_33      0.58821E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.141
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22592
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        20
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.7292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10510
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         12897
_refine_ls_number_restraints     1988
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.1036
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+32.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2413
_refine_ls_wR_factor_ref         0.2692
_reflns_number_gt                6149
_reflns_number_total             12897
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc11516b.txt
_cod_data_source_block           cr6y2
_cod_original_cell_volume        27799.0(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C91 H175 Cr6 F8 N O36.50 Y2'
_cod_database_code               7106482