data_2013134 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first m1 _journal_page_last m3 _publ_section_title ; Tetraaquabis(carbamoyldicyanomethanido-\kN)manganese(II) dihydrate ; loop_ _publ_author_name 'Schlueter, John A.' 'Geiser, Urs' 'Manson, Jamie L. _chemical_formula_moiety 'C8 H12 Mn N6 O6 , 2(H2 O)' _chemical_formula_sum 'C8 H16 Mn N6 O8' _chemical_formula_iupac '[Mn (C4 H2 N3 O)2 (H2 O)4], 2H2 O' _chemical_formula_weight 379.21 _chemical_melting_point 498 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.5234(4) _cell_length_b 7.4343(4) _cell_length_c 12.1939(6) _cell_angle_alpha 90 _cell_angle_beta 108.777(2) _cell_angle_gamma 90 _cell_volume 817.38(7) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.541 _diffrn_ambient_temperature 298(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Mn1 0.5000 0.0000 0.0000 0.02597(8) Uani d S 1 . . Mn O1 -0.07867(8) 0.26994(11) 0.18492(7) 0.03217(17) Uani d . 1 . . O O2 0.65084(10) 0.10667(13) 0.15895(8) 0.0408(2) Uani d D 1 . . O H21 0.7366(17) 0.146(2) 0.1678(13) 0.049 Uiso d D 1 . . H H22 0.6214(18) 0.163(2) 0.2047(14) 0.049 Uiso d D 1 . . H O3 0.52764(10) -0.26743(11) 0.08261(7) 0.03333(17) Uani d D 1 . . O H31 0.5429(16) -0.260(2) 0.1501(12) 0.040 Uiso d D 1 . . H H32 0.588(3) -0.337(4) 0.069(2) 0.040 Uiso d PD 0.50 . . H H33 0.453(3) -0.338(4) 0.056(2) 0.040 Uiso d PD 0.50 . . H N1 0.31415(12) 0.04414(15) 0.06808(10) 0.0392(2) Uani d . 1 . . N N2 -0.02456(15) -0.20122(16) 0.19245(12) 0.0550(3) Uani d . 1 . . N N3 0.09450(11) 0.40125(13) 0.12320(9) 0.0392(2) Uani d . 1 . . N H3A 0.0583 0.5055 0.1289 0.047 Uiso calc R 1 . . H H3B 0.1703 0.3920 0.0998 0.047 Uiso calc R 1 . . H C1 0.21594(12) 0.05957(15) 0.10211(9) 0.0294(2) Uani d . 1 . . C C2 0.02883(13) -0.07441(16) 0.17037(10) 0.0346(2) Uani d . 1 . . C C3 0.09456(11) 0.08143(14) 0.14216(9) 0.0285(2) Uani d . 1 . . C C4 0.03310(11) 0.25416(14) 0.15057(8) 0.0260(2) Uani d . 1 . . C O4 0.71227(11) -0.50752(12) 0.01857(9) 0.0401(2) Uani d D 1 . . O H41 0.7683(18) -0.561(2) 0.0698(13) 0.048 Uiso d D 1 . . H H42 0.648(3) -0.580(4) -0.008(3) 0.048 Uiso d PD 0.50 . . H H43 0.673(4) -0.428(4) 0.042(3) 0.048 Uiso d PD 0.50 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn1 0.02304(13) 0.02747(13) 0.03187(13) 0.00011(8) 0.01506(9) -0.00169(8) O1 0.0262(4) 0.0377(4) 0.0381(4) 0.0030(3) 0.0180(3) -0.0016(3) O2 0.0315(4) 0.0558(6) 0.0401(4) -0.0114(4) 0.0183(3) -0.0142(4) O3 0.0370(4) 0.0323(4) 0.0330(4) 0.0018(3) 0.0145(3) 0.0001(3) N1 0.0338(5) 0.0417(5) 0.0510(6) 0.0047(4) 0.0260(5) 0.0006(5) N2 0.0552(7) 0.0427(6) 0.0762(8) 0.0006(5) 0.0336(6) 0.0172(6) N3 0.0370(5) 0.0306(5) 0.0582(6) 0.0003(4) 0.0267(5) 0.0023(4) C1 0.0276(5) 0.0300(5) 0.0332(5) 0.0026(4) 0.0134(4) 0.0006(4) C2 0.0318(5) 0.0346(6) 0.0424(6) 0.0061(4) 0.0188(5) 0.0064(5) C3 0.0255(5) 0.0313(5) 0.0337(5) 0.0016(4) 0.0165(4) 0.0027(4) C4 0.0218(4) 0.0330(5) 0.0245(4) 0.0006(4) 0.0091(4) -0.0006(4) O4 0.0333(5) 0.0351(5) 0.0533(6) 0.0028(3) 0.0159(4) 0.0037(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 O2 . 2.1580(9) y Mn1 O3 . 2.2059(8) y Mn1 N1 . 2.2081(9) y Mn1 Mn1 2_655 7.4144(3) ? O1 C4 . 1.2686(12) y O2 H21 . 0.841(15) ? O2 H22 . 0.815(15) ? O3 H31 . 0.790(14) ? O3 H32 . 0.83(2) ? O3 H33 . 0.86(2) ? N1 C1 . 1.1445(14) y N2 C2 . 1.1436(17) y N3 C4 . 1.3322(14) y N3 H3A . 0.86 ? N3 H3B . 0.86 ? C1 C3 . 1.4016(14) y C2 C3 . 1.4111(16) y C3 C4 . 1.4285(14) y O4 H41 . 0.788(15) ? O4 H42 . 0.80(3) ? O4 H43 . 0.80(2) ?