Expanding the 3d-4f heterometallic chemistry of the (py)(2)CO and pyCOpyCOpy ligands: structural, magnetic and Mössbauer spectroscopic studies of two Fe(II)-Gd(III) co mplexes.
Georgopoulou, Anastasia N.; Adam, Rosa; Raptopoulou, Catherine P.; Psycharis, Vassilis; Ballesteros, Rafael; Abarca, Belén; Boudalis, Athanassios K.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8199–8205; doi:10.1039/c1dt10237k

data_7016332
_publ_section_title
;
 Expanding the 3d-4f heterometallic chemistry of the (py)(2)CO and
 pyCOpyCOpy ligands: structural, magnetic and M\"ossbauer spectroscopic
 studies of two Fe(II)-Gd(III) co mplexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8199
_journal_page_last               8205
_journal_paper_doi               10.1039/c1dt10237k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C65 H72 Cl2 Fe Gd N9 O21'
_chemical_formula_weight         1599.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2861(2)
_cell_length_b                   20.4785(3)
_cell_length_c                   22.7891(4)
_cell_measurement_reflns_used    55661
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      71.95
_cell_measurement_theta_min      6.84
_cell_volume                     6871.90(18)
_computing_cell_refinement       'crystalclear, Rigaku MSC, 2005'
_computing_data_collection       'crystalclear, Rigaku MSC, 2005'
_computing_data_reduction        'crystalclear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53132
_diffrn_reflns_theta_full        64.50
_diffrn_reflns_theta_max         64.50
_diffrn_reflns_theta_min         7.15
_exptl_absorpt_coefficient_mu    9.273
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'crystalclear, Rigaku MSC, 2005'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0569(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         10912
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                10301
_reflns_number_total             10912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10237k.txt
_cod_data_source_block           complex1
_cod_original_cell_volume        6871.89(18)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7016332