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_7106478
_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_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C86 H156 Ce Cr6 F7 N2 O31'
_chemical_formula_sum            'C86 H156 Ce Cr6 F7 N2 O31'
_chemical_formula_weight         2299.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             2011-03-11T17:52:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8824(3)
_cell_length_b                   23.1806(3)
_cell_length_c                   19.5962(2)
_cell_measurement_reflns_used    19135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     12211.4(2)
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      0.75558E-2
_diffrn_orient_matrix_UB_12      0.393255E-1
_diffrn_orient_matrix_UB_13      0.142663E-1
_diffrn_orient_matrix_UB_21      0.361313E-1
_diffrn_orient_matrix_UB_22      -0.158948E-1
_diffrn_orient_matrix_UB_23      0.02241
_diffrn_orient_matrix_UB_31      0.352354E-1
_diffrn_orient_matrix_UB_32      0.78661E-2
_diffrn_orient_matrix_UB_33      -0.260391E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65943
_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        21
_diffrn_reflns_theta_max         21
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.7967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4796
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         12678
_refine_ls_number_restraints     1674
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+55.4003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                11366
_reflns_number_total             12678
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc11516b.txt
_cod_data_source_block           cecr6
_cod_database_code               7106478