Bis{μ~2~-2-[(2-hydroxyethyl)(methyl)amino]ethanolato}bis(μ~3~-<i>N</i>-methyl-2,2'-azanediyldiethanolato)tetrakis(thiocyanatato-κ<i>N</i>)dichromium(III)dimanganese(II) dimethylformamide tetrasolvate
Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Volodymyr N.; Zubatyuk, Roman I.; Shishkin, Oleg V.; Acta Crystallographica Section E 67 (2011) m1864–m1865; doi:10.1107/S1600536811049336

data_2233044
_publ_section_title
;
 Bis{\m~2~-2-[(2-hydroxyethyl)(methyl)amino]ethanolato}bis(\m~3~-<i>N</i>-methyl-2,2'-azanediyldiethanolato)tetrakis(thiocyanatato-\k<i>N</i>)dichromium(III)dimanganese(II)
 dimethylformamide tetrasolvate
;
_journal_coeditor_code           ZK2033
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1864
_journal_page_last               m1865
_journal_paper_doi               10.1107/S1600536811049336
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cr2 Mn2 (C5 H11 N1 O2)2 (C5 H12 N1 O2)2 (N C S)4], 4C3 H7 N O'
_chemical_formula_moiety         'C24 H46 Cr2 Mn2 N8 O8 S4, 4(C3 H7 N O)'
_chemical_formula_sum            'C36 H74 Cr2 Mn2 N12 O12 S4'
_chemical_formula_weight         1208.64
_chemical_name_systematic
;
Bis{\m~2~-2-[(2-hydroxyethyl)(methyl)amino]ethanolato}bis(\m~3~-<i>N</i>-
methyl-2,2'-azanediyldiethanolato)tetrakis(thiocyanatato-
\k<i>N</i>)dichromium(III)dimanganese(II) dimethylformamide tetrasolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.123(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5207(2)
_cell_length_b                   13.5261(2)
_cell_length_c                   18.5825(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2781.82(9)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
;
<i>ABSPACK</i> in <i>CrysAlis PRO</i>  (Oxford Diffraction,
2010)
;
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14864
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         8065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                5070
_reflns_number_total             8065
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zk2033.cif
_cod_data_source_block           I
_cod_original_cell_volume        2781.81(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233044
_cod_database_fobs_code          2233044