#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006399.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_7006399
loop_
_publ_author_name
'García-Terán, Juan P'
'Castillo, Oscar'
'Luque, Antonio'
'García-Couceiro, Urko'
'Beobide, Garikoitz'
'Román, Pascual'
_publ_section_title
;
 Supramolecular architectures assembled by the interaction of purine
 nucleobases with metal-oxalato frameworks. Non-covalent stabilization
 of the 7H-adenine tautomer in the solid-state.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              902
_journal_page_last               911
_journal_paper_doi               10.1039/b510018f
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C2 H4 Mn1 O6, C5 H5 N5, H2 O'
_chemical_formula_structural     'C2 H4 Mn1 O6, C5 H5 N5, H2 O'
_chemical_formula_sum            'C7 H11 Mn N5 O7'
_chemical_formula_weight         332.15
_chemical_name_common
'catena-(diaqua(mu-oxalato)manganese(ii)-adenine-water (1/1/1))'
_chemical_name_systematic
;
catena-[diaqua(mu-oxalato)manganese(II)-adenine-water (1/1/1)]
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                75.47(2)
_cell_angle_beta                 80.60(2)
_cell_angle_gamma                75.17(2)
_cell_formula_units_Z            2
_cell_length_a                   7.340(1)
_cell_length_b                   9.513(2)
_cell_length_c                   9.741(2)
_cell_measurement_reflns_used    5463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      3.25
_cell_volume                     632.9(2)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altamore et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5463
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      1.74(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       polyhedric
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0172P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                1673
_reflns_number_total             3036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510018f.txt
_cod_data_source_block           compound2
_cod_database_code               7006399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.19328(5) 0.19469(4) 0.56830(4) 0.03165(13) Uani 1 1 d . . .
O1 O 0.0939(2) 0.3763(2) 0.3870(2) 0.0357(4) Uani 1 1 d . . .
O2 O 0.0631(2) 0.3862(2) 0.6637(2) 0.0343(4) Uani 1 1 d . . .
C9 C 0.0079(3) 0.4969(3) 0.4206(2) 0.0275(6) Uani 1 1 d . . .
O3 O -0.0784(2) 0.1216(2) 0.6165(2) 0.0373(4) Uani 1 1 d . . .
O4 O 0.2305(2) 0.0241(2) 0.4460(2) 0.0371(4) Uani 1 1 d . . .
C10 C -0.0885(3) 0.0284(3) 0.5489(2) 0.0296(6) Uani 1 1 d . . .
O5w O 0.2855(3) 0.0506(2) 0.7592(2) 0.0481(6) Uani 1 1 d . . .
O6w O 0.4708(2) 0.2323(2) 0.5026(2) 0.0411(5) Uani 1 1 d . . .
N1 N 0.4287(3) 0.3350(2) -0.1110(2) 0.0362(5) Uani 1 1 d . . .
C2 C 0.4678(4) 0.4369(3) -0.2287(3) 0.0416(7) Uani 1 1 d . . .
N3 N 0.4089(3) 0.5830(2) -0.2544(2) 0.0393(6) Uani 1 1 d . . .
C4 C 0.2921(3) 0.6308(3) -0.1452(3) 0.0331(6) Uani 1 1 d . . .
C5 C 0.2401(3) 0.5357(2) -0.0197(2) 0.0272(6) Uani 1 1 d . . .
C6 C 0.3129(3) 0.3822(3) -0.0014(3) 0.0297(6) Uani 1 1 d . . .
N6 N 0.2738(3) 0.2819(2) 0.1147(2) 0.0386(6) Uani 1 1 d . . .
N7 N 0.1196(3) 0.6269(2) 0.0622(2) 0.0343(5) Uani 1 1 d . . .
C8 C 0.1068(4) 0.7667(3) -0.0140(3) 0.0426(7) Uani 1 1 d . . .
N9 N 0.2073(3) 0.7763(2) -0.1408(2) 0.0405(6) Uani 1 1 d . . .
O7w O 0.6290(3) 0.0500(2) 0.8551(2) 0.0497(6) Uani 1 1 d . . .
H51w H 0.272(4) -0.053(3) 0.790(3) 0.074 Uiso 1 1 d . . .
H52w H 0.386(4) 0.053(3) 0.790(3) 0.074 Uiso 1 1 d . . .
H61w H 0.542(4) 0.164(3) 0.507(3) 0.074 Uiso 1 1 d . . .
H62w H 0.513(4) 0.291(3) 0.419(3) 0.074 Uiso 1 1 d . . .
H2 H 0.555(3) 0.399(3) -0.307(3) 0.060 Uiso 1 1 d . . .
H61 H 0.322(3) 0.196(3) 0.109(3) 0.060 Uiso 1 1 d . . .
H62 H 0.207(4) 0.320(3) 0.184(3) 0.060 Uiso 1 1 d . . .
H7 H 0.062(3) 0.602(3) 0.146(3) 0.060 Uiso 1 1 d . . .
H8 H 0.027(3) 0.844(3) 0.029(3) 0.060 Uiso 1 1 d . . .
H71w H 0.716(4) 0.063(3) 0.785(3) 0.074 Uiso 1 1 d . . .
H72w H 0.582(4) 0.122(3) 0.882(3) 0.074 Uiso 1 1 d . . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5w Mn O6w 90.24(8) . . ?
O5w Mn O4 97.21(7) . . ?
O6w Mn O4 94.35(7) . . ?
O5w Mn O2 95.28(7) . . ?
O6w Mn O2 100.28(7) . . ?
O4 Mn O2 160.68(6) . . ?
O5w Mn O1 170.27(7) . . ?
O6w Mn O1 88.18(7) . . ?
O4 Mn O1 92.49(6) . . ?
O2 Mn O1 75.57(6) . . ?
O5w Mn O3 89.82(7) . . ?
O6w Mn O3 169.58(7) . . ?
O4 Mn O3 75.30(6) . . ?
O2 Mn O3 90.10(6) . . ?
O1 Mn O3 93.46(7) . . ?
C9 O1 Mn 114.5(2) . . ?
C9 O2 Mn 115.6(1) 2_566 . ?
O2 C9 O1 125.7(2) 2_566 . ?
O2 C9 C9 117.1(2) 2_566 2_566 ?
O1 C9 C9 117.3(3) . 2_566 ?
C10 O3 Mn 114.2(1) . . ?
C10 O4 Mn 115.9(2) 2_556 . ?
O3 C10 O4 125.7(2) . 2_556 ?
O3 C10 C10 117.7(3) . 2_556 ?
O4 C10 C10 116.6(3) 2_556 2_556 ?
Mn O5w H51w 124(2) . . ?
Mn O5w H52w 121(2) . . ?
H51w O5w H52w 106(2) . . ?
Mn O6w H61w 112(3) . . ?
Mn O6w H62w 128(2) . . ?
H61w O6w H62w 102(3) . . ?
C6 N1 C2 118.7(2) . . ?
N3 C2 N1 128.9(2) . . ?
N3 C2 H2 114(1) . . ?
N1 C2 H2 117(1) . . ?
C2 N3 C4 112.6(2) . . ?
N3 C4 N9 126.2(2) . . ?
N3 C4 C5 123.4(2) . . ?
N9 C4 C5 110.5(2) . . ?
N7 C5 C4 105.3(2) . . ?
N7 C5 C6 134.9(2) . . ?
C4 C5 C6 119.7(2) . . ?
N6 C6 N1 118.8(2) . . ?
N6 C6 C5 124.5(2) . . ?
N1 C6 C5 116.6(2) . . ?
C6 N6 H61 114(2) . . ?
C6 N6 H62 114(2) . . ?
H61 N6 H62 132(3) . . ?
C8 N7 C5 106.5(2) . . ?
C8 N7 H7 125(2) . . ?
C5 N7 H7 129(2) . . ?
N9 C8 N7 113.9(2) . . ?
N9 C8 H8 130(2) . . ?
N7 C8 H8 117(2) . . ?
C8 N9 C4 103.9(2) . . ?
H71w O7w H72w 113(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O1 2.209(2) . ?
Mn O2 2.183(2) . ?
Mn O3 2.218(2) . ?
Mn O4 2.182(2) . ?
Mn O5w 2.110(2) . ?
Mn O6w 2.126(2) . ?
Mn Mn 5.699(1) 2_566 ?
Mn Mn 5.712(1) 2_556 ?
O1 C9 1.254(2) . ?
O2 C9 1.252(2) 2_566 ?
C9 O2 1.252(2) 2_566 ?
C9 C9 1.547(4) 2_566 ?
O3 C10 1.252(3) . ?
O4 C10 1.256(3) 2_556 ?
C10 O4 1.256(3) 2_556 ?
C10 C10 1.543(4) 2_556 ?
O5w H51w 0.98(3) . ?
O5w H52w 0.85(3) . ?
O6w H61w 0.72(3) . ?
O6w H62w 0.92(3) . ?
N1 C6 1.346(3) . ?
N1 C2 1.347(3) . ?
C2 N3 1.318(3) . ?
C2 H2 0.99(2) . ?
N3 C4 1.349(3) . ?
C4 N9 1.373(3) . ?
C4 C5 1.389(3) . ?
C5 N7 1.377(3) . ?
C5 C6 1.396(3) . ?
C6 N6 1.328(3) . ?
N6 H61 0.82(2) . ?
N6 H62 0.86(2) . ?
N7 C8 1.339(3) . ?
N7 H7 0.86(2) . ?
C8 N9 1.326(3) . ?
C8 H8 0.95(2) . ?
O7w H71w 0.86(3) . ?
O7w H72w 0.77(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5w H51w N9 0.98(3) 1.75(3) 2.719(3) 169(2) 1_546
O5w H52w O7w 0.85(3) 1.98(3) 2.826(3) 177(3) .
O6w H61w O4 0.72(3) 2.12(3) 2.831(2) 168(3) 2_656
O6w H62w N3 0.92(3) 1.85(3) 2.771(3) 178(2) 2_665
N6 H61 O7w 0.82(2) 2.22(3) 3.003(3) 161(2) 2_656
N6 H62 O1 0.86(2) 2.16(2) 3.005(3) 166(2) .
N7 H7 O2 0.86(2) 1.94(3) 2.773(3) 161(2) 2_566
O7w H71w O3 0.86(3) 2.11(3) 2.967(2) 173(3) 1_655
O7w H72w N1 0.77(3) 2.06(3) 2.806(3) 162(3) 1_556
