Crystal structure of hexakis(dimethylformamide-κ<i>O</i>)manganese(II) decakis(dimethylformamide-1κ^5^<i>O</i>,2κ^5^<i>O</i>)[μ-octadecatungstodiphosphato(V)-κ<i>O</i>:κ<i>O</i>']dimanganate(II) dimethylformamide disolvate
Dhifallah, Fatma; Belkhiria, Mohamed Salah; Acta Crystallographica Section E 72 (2016) 841–844; doi:10.1107/S2056989016007842

data_2241693
_publ_section_title
;
 Crystal structure of hexakis(dimethylformamide-\k<i>O</i>)manganese(II)
 decakis(dimethylformamide-1\k^5^<i>O</i>,2\k^5^<i>O</i>)[\m-octadecatungstodiphosphato(V)-\k<i>O</i>:\k<i>O</i>']dimanganate(II)
 dimethylformamide disolvate
;
_journal_coeditor_code           GK2660
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              841
_journal_page_last               844
_journal_paper_doi               10.1107/S2056989016007842
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Mn (C3 H7 N O)6] [Mn2 (P2 W18 O62) (C3 H7 N O)10], 2C3 H7 N O'
_chemical_formula_moiety
'C18 H42 Mn N6 O6 2+, C30 H70 Mn2 N10 O72 P2 W18 2-, 2(C3 H7 N O)'
_chemical_formula_sum            'C54 H126 Mn3 N18 O80 P2 W18'
_chemical_formula_weight         5843.78
_chemical_name_common            'Manganese(II) Wells--Dawson polyoxotungstate'
_chemical_name_systematic
;Hexakis(dimethylformamide-\k<i>O</i>)manganese(II)
decakis(dimethylformamide-1\k^5^<i>O</i>,2\k^5^<i>O</i>)[\m-octadecatungstodiphosphato(V)-\k<i>O</i>:\k<i>O</i>']dimanganate(II)
dimethylformamide disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.896(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.9702(5)
_cell_length_b                   14.3845(2)
_cell_length_c                   34.1762(7)
_cell_measurement_reflns_used    36494
_cell_measurement_temperature    203.00(10)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      3.56
_cell_volume                     12302.3(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 1997)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      203.00(10)
_diffrn_detector_area_resol_mean 5.3048
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       'CCD plate, AtlasS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            110388
_diffrn_reflns_theta_full        27.8760
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         3.2673
_exptl_absorpt_coefficient_mu    17.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.155
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             10612
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.073
_refine_diff_density_min         -2.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         14565
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+165.2372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                12616
_reflns_number_total             14565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gk2660sup1.cif
_cod_data_source_block           I
_cod_database_code               2241693
_cod_database_fobs_code          2241693
_shelx_hkl_checksum              63391
_shelx_res_checksum              37575