#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/17/1511774.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1511774
loop_
_publ_author_name
'Sonia Orihuela'
'M. Purificación Sánchez'
'Miguel Quirós'
'Daniel Martín'
'René Faure'
_publ_section_title
;
 First Tansition Row Metal Complexes with
 4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidine
;
_journal_name_full               'Polyhedron '
_journal_page_first              2477
_journal_page_last               2481
_journal_paper_doi               10.1016/S0277-5387(98)00044-8
_journal_volume                  17
_journal_year                    1998
_chemical_formula_moiety
;
C10 H10 Mn1 N8 O6
;
_chemical_formula_sum            'C10 H10 Mn N8 O6'
_chemical_formula_weight         393.2
_chemical_name_systematic
;
Diaqua-bis(4,5,6,7-tetrahydro-5,7-dioxo(1,2,4)triazolo(1,5-a)pyridimine)
-manganese
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-04-06
_cell_angle_alpha                74.15(2)
_cell_angle_beta                 89.54(1)
_cell_angle_gamma                76.44(2)
_cell_formula_units_Z            1
_cell_length_a                   4.984(1)
_cell_length_b                   8.325(2)
_cell_length_c                   9.227(2)
_cell_volume                     357.38(14)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            3125
_diffrn_reflns_theta_max         30.00
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2745
_refine_ls_R_factor_gt           0.037
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/σ²(Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                2745
_reflns_number_total             3125
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            mnsonia.cif
_cod_data_source_block           mnsonia
_cod_original_cell_volume        357.4(1)
_cod_original_formula_sum        'C10 H10 Mn1 N8 O6'
_cod_database_code               1511774
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_adp_type
Mn1 Mn 0.00000 0.00000 0.00000 1.880(4) Uani
N1 N -0.1607(2) 0.0592(1) 0.2129(1) 1.90(1) Uani
C2 C -0.3032(2) 0.0291(1) 0.3351(1) 2.07(2) Uani
H2 H -0.407(7) -0.083(4) 0.336(4) 2.5 Uiso
N3 N -0.2942(2) 0.1296(1) 0.4281(1) 2.11(2) Uani
C3A C -0.1338(2) 0.2296(1) 0.3568(1) 1.77(1) Uani
N4 N -0.0479(2) 0.3559(1) 0.3936(1) 2.17(2) Uani
H4 H -0.158(8) 0.371(4) 0.476(4) 2.5 Uiso
C5 C 0.1244(3) 0.4434(1) 0.3024(1) 2.02(2) Uani
O5 O 0.1990(2) 0.5587(1) 0.3438(1) 2.93(2) Uani
C6 C 0.2062(2) 0.3975(1) 0.1686(1) 1.90(2) Uani
H6 H 0.343(9) 0.491(4) 0.124(4) 2.5 Uiso
C7 C 0.1226(2) 0.2685(1) 0.1272(1) 1.59(1) Uani
O7 O 0.1789(2) 0.2126(1) 0.01344(9) 2.04(1) Uani
N8 N -0.0510(2) 0.1902(1) 0.2285(1) 1.75(1) Uani
O1W O 0.3515(2) -0.1829(1) 0.1387(1) 2.76(2) Uani
H11W H 0.535(8) -0.213(5) 0.083(4) 2.5 Uiso
H12W H 0.337(8) -0.256(4) 0.190(4) 2.5 Uiso
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.35
N 0.68
O 0.68
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Mn O7 76.46(3)
N1 Mn O1W 87.38(4)
O7 Mn O1W 89.84(4)
Mn N1 C2 151.70(9)
Mn N1 N8 106.09(6)
C2 N1 N8 106.2(1)
N1 C2 N3 115.6(1)
C2 N3 C3A 102.3(1)
N3 C3A N4 130.5(1)
N3 C3A N8 110.7(1)
N4 C3A N8 118.8(1)
C3A N4 C5 120.9(1)
N4 C5 O5 117.7(1)
N4 C5 C6 118.3(1)
O5 C5 C6 124.0(1)
C5 C6 C7 122.5(1)
C6 C7 O7 129.8(1)
C6 C7 N8 113.7(1)
O7 C7 N8 116.5(1)
Mn O7 C7 116.01(7)
N1 N8 C3A 109.26(9)
N1 N8 C7 124.9(1)
C3A N8 C7 125.9(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn N1 2.251(1)
Mn O7 2.193(1)
Mn O1W 2.1797(9)
N1 C2 1.325(2)
N1 N8 1.371(2)
C2 N3 1.360(2)
N3 C3A 1.330(2)
C3A N8 1.349(1)
C3A N4 1.347(2)
N4 C5 1.387(2)
C5 O5 1.256(2)
C5 C6 1.419(2)
C6 C7 1.382(2)
C7 O7 1.265(1)
C7 N8 1.402(1)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
N4 O5 2566 2.759(4)
O1W O7 2655 2.712(4)
O1W O5 1545 2.703(4)
