Direct Synthesis, Crystal Structures, High-Field EPR, and Magnetic Studies of Heterometallic Polymers Containing Manganese(II) Carboxylates Interconnected by [Cu(en)2]2+
Valeriya G. Makhankova; Asya O. Beznischenko; Vladimir N. Kokozay; Roman I. Zubatyuk; Oleg V. Shishkin; Julia Jezierska; Andrew Ozarowski; Inorganic Chemistry 47 (2008) 4554–4563; doi:10.1021/ic702017p

data_4304516
_publ_contact_author_address
;Department of Inorganic Chemistry,
National Taras Shevchenko University,
Volodymyrska str. 64, Kyiv 01033, Ukraine
;
_publ_contact_author_email       leram@univ.kiev.ua
_publ_contact_author_fax         38(044)2962467
_publ_contact_author_name        'Valeriya G. Makhankova'
_publ_contact_author_phone       38(044)2354271
_publ_section_title
;
Direct Synthesis, Crystal Structures, High-Field EPR, and Magnetic Studies
of Heterometallic Polymers Containing Manganese(II) Carboxylates
Interconnected by [Cu(en)2]2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4554
_journal_page_last               4563
_journal_paper_doi               10.1021/ic702017p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C10 H24 Cu Mn N4 O10'
_chemical_formula_weight         478.81
_chemical_name_systematic
;
catena-[trans-diaqua-bis(?2-malonato)-manganese(ii)-
bis(ethylenediamine)-copper(ii)]
;
_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                87.053(18)
_cell_angle_beta                 77.183(18)
_cell_angle_gamma                75.972(19)
_cell_formula_units_Z            1
_cell_length_a                   7.3647(15)
_cell_length_b                   7.3660(17)
_cell_length_c                   8.2502(19)
_cell_measurement_temperature    100(2)
_cell_volume                     423.39(17)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Xcalibur 3'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17466
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         37.05
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Analytical numeric absorption correction using a multifaceted crystal
  model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             246
_exptl_crystal_size_max          0.3966
_exptl_crystal_size_mid          0.2972
_exptl_crystal_size_min          0.1484
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.116(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0364P)^2^+0.1178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                3494
_reflns_number_total             3973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702017p-file001_1.cif
_cod_data_source_block           koko177_Compound_1
_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        423.39(16)
_cod_database_code               4304516