Fluoride-bridged {Ln2Cr2} polynuclear complexes from semi-labile mer-[CrF3(py)3] and [Ln(hfac)3(H2O)2].
Thuesen, Christian Aa; Pedersen, Kasper S.; Schau-Magnussen, Magnus; Evangelisti, Marco; Vibenholt, Johan; Piligkos, Stergios; Weihe, Høgni; Bendix, Jesper; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11284–11292; doi:10.1039/c2dt31302b

data_7020346
_publ_section_title
;
 Fluoride-bridged {Ln2Cr2} polynuclear complexes from semi-labile
 mer-[CrF3(py)3] and [Ln(hfac)3(H2O)2].
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11284
_journal_page_last               11292
_journal_paper_doi               10.1039/c2dt31302b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C50 H28 Cr2 F40 N4 O14 Y2'
_chemical_formula_sum            'C50 H28 Cr2 F40 N4 O14 Y2'
_chemical_formula_weight         1950.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                65.253(11)
_cell_angle_beta                 78.007(12)
_cell_angle_gamma                77.683(13)
_cell_formula_units_Z            1
_cell_length_a                   12.181(2)
_cell_length_b                   12.530(3)
_cell_length_c                   12.550(2)
_cell_measurement_reflns_used    25052
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.29
_cell_volume                     1684.3(6)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics
;
Ortep-3 (Farrugia, 1997) and Mercury (Macrae et. al., 2006)
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63568
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.236
_refine_diff_density_min         -.905
_refine_diff_density_rms         .089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0184P)^2^+3.9479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                6691
_reflns_number_total             8156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31302b.txt
_cod_data_source_block           kcd952_A2Y_1Ln
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1684.4(6)
_cod_database_code               7020346