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_4304517
_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            'C12 H24 Cl2 Cu Mn2 N4 O8'
_chemical_formula_weight         596.68
_chemical_name_systematic
; 
 catena-[bis(?4-succinato)-bis(?2-chloro)
 -di-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                110.646(7)
_cell_angle_beta                 94.732(5)
_cell_angle_gamma                106.160(6)
_cell_formula_units_Z            1
_cell_length_a                   6.5384(4)
_cell_length_b                   8.3059(7)
_cell_length_c                   10.9620(6)
_cell_measurement_temperature    100(2)
_cell_volume                     524.16(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.915
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6535
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         34.27
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
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            violet
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             301
_exptl_crystal_size_max          0.6408
_exptl_crystal_size_mid          0.2743
_exptl_crystal_size_min          0.0720
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.3568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3517
_reflns_number_total             3993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702017p-file001_2.cif
_cod_data_source_block           koko106_Compound_2
_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_database_code               4304517