Angular dependence of the exchange interaction in fluoride-bridged GdIII-CrIII complexes
Saurabh Kumar Singh; Kasper S. Pedersen; Marc Sigrist; Christian Aa. Thuesen; Magnus Schau-Magnussen; Hannu Mutka; Stergios Piligkos; Hogni Weihe; Gopalan Rajaraman; Jesper Bendix; Chem.Commun. 49 (2013) 5583–; doi:10.1039/c3cc42552e

data_7109380
_publ_section_title
;
 Angular dependence of the exchange interaction in fluoride-bridged
 GdIII-CrIII complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              5583
_journal_paper_doi               10.1039/c3cc42552e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '(C40 H24 Cr Gd F26 N4 O8), 0.35(C H Cl3)'
_chemical_formula_sum            'C40.35 H24.35 Cl1.05 Cr F26 Gd N4 O8'
_chemical_formula_weight         1433.66
_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                85.44(13)
_cell_angle_beta                 81.52(11)
_cell_angle_gamma                86.29(10)
_cell_formula_units_Z            4
_cell_length_a                   12.575(9)
_cell_length_b                   19.91(3)
_cell_length_c                   21.36(4)
_cell_measurement_reflns_used    31041
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.02
_cell_volume                     5265(13)
_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)'
_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 .978
_diffrn_measured_fraction_theta_max .978
_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  0.2087
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            150717
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2793
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.040
_refine_diff_density_max         4.352
_refine_diff_density_min         -3.143
_refine_diff_density_rms         .198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1458
_refine_ls_number_reflns         18466
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0892
_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^)+(0.0821P)^2^+118.9875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                11906
_reflns_number_total             18466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42552e.txt
_cod_data_source_block           kcd802_I
_cod_original_cell_volume        5264(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109380