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_7106480
_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 Gd4 N2 O58'
_chemical_formula_sum            'C153 H285 Cr12 F21 Gd4 N2 O58'
_chemical_formula_weight         4732.83
_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                104.740(4)
_cell_angle_beta                 99.892(3)
_cell_angle_gamma                99.161(6)
_cell_formula_units_Z            2
_cell_length_a                   18.493(7)
_cell_length_b                   23.672(9)
_cell_length_c                   28.318(12)
_cell_measurement_reflns_used    15319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      1.1
_cell_measurement_wavelength     0.71073
_cell_volume                     11539(8)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_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
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.041908
_diffrn_orient_matrix_UB_12      -0.015934
_diffrn_orient_matrix_UB_13      0.033852
_diffrn_orient_matrix_UB_21      -0.034041
_diffrn_orient_matrix_UB_22      -0.004776
_diffrn_orient_matrix_UB_23      -0.028587
_diffrn_orient_matrix_UB_31      -0.003061
_diffrn_orient_matrix_UB_32      -0.036625
_diffrn_orient_matrix_UB_33      -0.007207
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.115
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60943
_diffrn_reflns_theta_full        20
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2.83
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.8547
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4828
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2251
_refine_ls_number_reflns         23520
_refine_ls_number_restraints     5562
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+61.0688P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2474
_reflns_number_gt                16086
_reflns_number_total             23520
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc11516b.txt
_cod_data_source_block           cr12gd4best
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106480