Synthesis, Crystal Structure, and Magnetic Properties of {[Cu(oxbe)]Mn(H2O)[Cu(oxbe)(DMF)]}n.nDMF.nH2O: From Dissymmetrical Mononuclear Entities to a 3D Heterometallic Supramolecular Coordination Polymer
Shuang-Quan Zang; Ruo-Jie Tao; Qing-Lun Wang; Ning-Hai Hu; Yan-Xiang Cheng; Jing-Yang Niu; Dai-Zheng Liao; Inorganic Chemistry 42 (2003) 761–766; doi:10.1021/ic020491j

data_4313017
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetic Properties of
 {[Cu(oxbe)]Mn(H2O)[Cu(oxbe)(DMF)]}n.nDMF.nH2O: From Dissymmetrical
 Mononuclear Entities to a 3D Heterometallic Supramolecular Coordination
 Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              761
_journal_page_last               766
_journal_paper_doi               10.1021/ic020491j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C28 H38 Cu2 Mn N8 O12'
_chemical_formula_weight         860.68
_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                76.18(3)
_cell_angle_beta                 82.75(3)
_cell_angle_gamma                82.31(3)
_cell_formula_units_Z            2
_cell_length_a                   9.260(4)
_cell_length_b                   12.833(5)
_cell_length_c                   15.274(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1738.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.1225
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7611
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.7791
_exptl_absorpt_correction_T_min  0.5596
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                3353
_reflns_number_total             6112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020491j.cif
_cod_data_source_block           m031
_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        1738.4(12)
_cod_database_code               4313017