A Ferromagnetically Coupled CrCu3 Tetramer and GdCu4 Pentamer with a [15]N4 Macrocylic Ligand Incorporating an Oxamido Bridge
Lei Zhang; Shi-Bin Wang; Guang-Ming Yang; Jin-kui Tang; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Peng Cheng; Inorganic Chemistry 42 (2003) 1462–1466; doi:10.1021/ic020466d

data_4313225
_publ_section_title
;
 A Ferromagnetically Coupled CrCu3 Tetramer and GdCu4 Pentamer with a
 [15]N4 Macrocylic Ligand Incorporating an Oxamido Bridge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1462
_journal_page_last               1466
_journal_paper_doi               10.1021/ic020466d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C78 H76 Cl3 Cu4 Gd N16 O24'
_chemical_formula_weight         2139.31
_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                75.403(5)
_cell_angle_beta                 83.317(6)
_cell_angle_gamma                70.600(5)
_cell_formula_units_Z            2
_cell_length_a                   14.805(4)
_cell_length_b                   16.882(5)
_cell_length_c                   17.877(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4076(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.1781
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17105
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2158
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         14353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.354
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                7116
_reflns_number_total             14353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020466d_3.cif
_cod_data_source_block           010304b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4075.9(19)
_cod_database_code               4313225