Hexakis(dimethylformamide-κ<i>O</i>)manganese(II) (dimethylformamide-κ<i>O</i>)pentakis(thiocyanato-κ<i>N</i>)chromate(III)
Semenaka, Valentyna V.; Nesterova, Oksana V.; Kokozay, Vladimir N.; Omelchenko, Irina V.; Shishkin, Oleg V.; Acta Crystallographica Section E 68 (2012) m823–; doi:10.1107/S1600536812023069

data_2234981
_publ_section_title
;
 Hexakis(dimethylformamide-\k<i>O</i>)manganese(II)
 (dimethylformamide-\k<i>O</i>)pentakis(thiocyanato-\k<i>N</i>)chromate(III)
;
_journal_coeditor_code           FF2065
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m823
_journal_paper_doi               10.1107/S1600536812023069
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C3 H7 N O)6] [Cr (N C S)5 (C3 H7 N O)]'
_chemical_formula_moiety         'C18 H42 Mn N6 O6 2+, C8 H7 Cr N6 O S5 2-'
_chemical_formula_sum            'C26 H49 Cr Mn N12 O7 S5'
_chemical_formula_weight         909.01
_chemical_name_systematic
;
Hexakis(dimethylformamide-\k<i>O</i>)manganese(II)
(dimethylformamide-\k<i>O</i>)pentakis(thiocyanato-\k<i>N</i>)chromate(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2010)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.327(3)
_cell_length_b                   17.742(2)
_cell_length_c                   17.278(2)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      3.2
_cell_volume                     4404.9(13)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w 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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.3280
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20206
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.7345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9620
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.671
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0294P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2863
_reflns_number_total             9620
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2065.cif
_cod_data_source_block           I
_cod_original_cell_volume        4404.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234981
_cod_database_fobs_code          2234981