Synthesis, structure and magnetic properties of linear heterobimetallic trinuclear Mn2Ln (Ln = Eu, Gd, Dy) complexes
Chandrasekhar, Vadapalli; Pandian, Balasubramanian Murugesa; Boomishankar, Ramamoorthy; Steiner, Alexander; Clérac, Rodolphe; Dalton Transactions  (2008) 5143–5145; doi:10.1039/b804435j

data_7004222
_publ_section_title
;
 Synthesis, structure and magnetic properties of linear
 heterobimetallic trinuclear Mn2Ln (Ln = Eu, Gd, Dy) complexes
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              5143
_journal_page_last               5145
_journal_paper_doi               10.1039/b804435j
_journal_year                    2008
_chemical_formula_sum            'C56 H68 Cl6 Gd Mn2 N13 O18 P2 S2'
_chemical_formula_weight         1817.12
_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                71.0420(10)
_cell_angle_beta                 86.2820(10)
_cell_angle_gamma                62.1320(10)
_cell_formula_units_Z            1
_cell_length_a                   11.5462(7)
_cell_length_b                   11.8203(7)
_cell_length_c                   15.9777(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1813.27(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart Apex'
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10357
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             917
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0680P)^2^+3.9736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                6582
_reflns_number_total             6977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804435j.txt
_cod_data_source_block           Mn2Gd
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1813.27(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004222