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_4313223
_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            'C19 H16 Cu N4 O2'
_chemical_formula_weight         395.90
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.304(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.810(5)
_cell_length_b                   9.688(5)
_cell_length_c                   16.528(9)
_cell_measurement_reflns_used    637
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.250
_cell_measurement_theta_min      2.266
_cell_volume                     1550.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5310
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        4.24
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.7626
_exptl_absorpt_correction_T_min  0.6571
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     REFINEMENT
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    DIFMAP
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                1659
_reflns_number_total             2735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020466d_1.cif
_cod_data_source_block           001214c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4313223