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_7106481
_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         'C153 H285 Cr12 F21 N2 O58 Y4'
_chemical_formula_sum            'C153 H285 Cr12 F21 N2 O58 Y4'
_chemical_formula_weight         4459.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.809(3)
_cell_angle_beta                 99.436(3)
_cell_angle_gamma                99.405(3)
_cell_formula_units_Z            2
_cell_length_a                   18.485(4)
_cell_length_b                   23.817(5)
_cell_length_c                   28.730(6)
_cell_measurement_reflns_used    35025
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     11843(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90414
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.9646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of
G\"ottingen, Germany.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4628
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.35
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2252
_refine_ls_number_reflns         35025
_refine_ls_number_restraints     5464
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1199P)^2^+90.8146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2785
_reflns_number_gt                25002
_reflns_number_total             35025
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc11516b.txt
_cod_data_source_block           cr12y4
_cod_database_code               7106481