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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/65/7216595.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_7216595
loop_
_publ_author_name
'Rodr�guez-Mart�n, Yolanda'
'Sanchiz, Joaqu�n'
'Ruiz-P�rez, Catalina'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 Alternating cationic?anionic layers in the [Mii(H2O)6][Cuii(mal)2(H2O)]
 complexes linked through hydrogen bonds (M = Mn, Co, Ni, Cu and Zn; H2mal
 = malonic acid)
;
_journal_issue                   107
_journal_name_full               CrystEngComm
_journal_page_first              631
_journal_paper_doi               10.1039/b206728e
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C3 H10 Cu0.5 Mn0.5 O8'
_chemical_formula_weight         233.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.07(2)
_cell_angle_beta                 98.90(2)
_cell_angle_gamma                95.48(2)
_cell_formula_units_Z            2
_cell_length_a                   5.3160(10)
_cell_length_b                   7.505(2)
_cell_length_c                   10.365(2)
_cell_measurement_temperature    293(2)
_cell_volume                     386.18(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2417
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    2.279
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.227
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.814
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²+0.4417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                2061
_reflns_number_total             2258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206728e.txt
_cod_data_source_block           Compound_1
_cod_original_cell_volume        386.18(15)
_cod_original_formula_sum        'C3 H10 Cu0.50 Mn0.50 O8'
_cod_database_code               7216595
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
Cu Cu 0.0000 0.0000 0.5000 0.01901(17) Uani 1 2 d S
Mn Mn 0.0000 0.0000 0.0000 0.01822(18) Uani 1 2 d S
C1 C 0.1278(5) -0.3683(3) 0.3735(3) 0.0203(5) Uani 1 1 d .
C2 C -0.1473(6) -0.4220(4) 0.2942(3) 0.0284(6) Uani 1 1 d .
C3 C -0.2794(5) -0.2751(4) 0.2484(3) 0.0199(4) Uani 1 1 d .
O1 O 0.1978(4) -0.2072(3) 0.4627(2) 0.0257(4) Uani 1 1 d .
O2 O 0.2740(4) -0.4889(3) 0.3518(2) 0.0297(5) Uani 1 1 d .
O3 O -0.2357(4) -0.1040(3) 0.32287(19) 0.0217(4) Uani 1 1 d .
O4 O -0.4377(4) -0.3304(3) 0.1368(2) 0.0282(4) Uani 1 1 d .
O1W O 0.2385(4) -0.1038(3) -0.1449(2) 0.0276(4) Uani 1 1 d .
O2W O -0.1870(4) 0.1133(3) -0.1453(2) 0.0300(4) Uani 1 1 d .
O3W O 0.2945(4) 0.2644(3) 0.0959(2) 0.0286(4) Uani 1 1 d .
O4W O 0.3002(4) 0.1588(3) 0.3936(2) 0.0274(4) Uani 1 1 d .
H31W H 0.357(9) 0.328(7) 0.046(5) 0.041(12) Uiso 1 1 d .
H32W H 0.272(9) 0.347(7) 0.159(6) 0.038(11) Uiso 1 1 d .
H11W H 0.259(8) -0.062(6) -0.210(5) 0.032(10) Uiso 1 1 d .
H12W H 0.393(10) -0.133(7) -0.130(5) 0.043(12) Uiso 1 1 d .
H22W H -0.242(10) 0.024(8) -0.233(6) 0.049(13) Uiso 1 1 d .
H21W H -0.312(16) 0.193(12) -0.139(9) 0.11(3) Uiso 1 1 d .
H21C H -0.153(8) -0.535(6) 0.226(5) 0.033(10) Uiso 1 1 d .
H22C H -0.246(9) -0.453(7) 0.370(5) 0.039(11) Uiso 1 1 d .
H41W H 0.475(10) 0.174(7) 0.446(5) 0.045(12) Uiso 1 1 d .
H42W H 0.282(8) 0.267(7) 0.389(5) 0.033(10) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cu O1 180.00(13) 2_556 .
O1 Cu O3 86.88(8) 2_556 .
O1 Cu O3 93.12(8) . .
O1 Cu O3 93.12(8) 2_556 2_556
O1 Cu O3 86.88(8) . 2_556
O3 Cu O3 180.0 . 2_556
O2W Mn O2W 180.00(11) . 2
O2W Mn O1W 93.27(9) . 2
O2W Mn O1W 86.73(9) 2 2
O2W Mn O1W 86.73(9) . .
O2W Mn O1W 93.27(9) 2 .
O1W Mn O1W 180.00(11) 2 .
O2W Mn O3W 91.89(9) . .
O2W Mn O3W 88.11(9) 2 .
O1W Mn O3W 91.11(9) 2 .
O1W Mn O3W 88.89(9) . .
O2W Mn O3W 88.11(9) . 2
O2W Mn O3W 91.89(9) 2 2
O1W Mn O3W 88.89(9) 2 2
O1W Mn O3W 91.11(9) . 2
O3W Mn O3W 180.00(9) . 2
O2 C1 O1 122.4(2) . .
O2 C1 C2 117.9(2) . .
O1 C1 C2 119.6(2) . .
C3 C2 C1 119.1(2) . .
C3 C2 H21C 115(3) . .
C1 C2 H21C 107(3) . .
C3 C2 H22C 106(2) . .
C1 C2 H22C 101(2) . .
H21C C2 H22C 107(4) . .
O4 C3 O3 121.8(2) . .
O4 C3 C2 117.4(2) . .
O3 C3 C2 120.7(2) . .
C1 O1 Cu 127.07(18) . .
C3 O3 Cu 126.04(17) . .
Mn O1W H11W 124(3) . .
Mn O1W H12W 129(3) . .
H11W O1W H12W 97(4) . .
Mn O2W H22W 113(3) . .
Mn O2W H21W 131(5) . .
H22W O2W H21W 104(6) . .
Mn O3W H31W 122(3) . .
Mn O3W H32W 121(3) . .
H31W O3W H32W 102(5) . .
H41W O4W H42W 104(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O1 1.939(2) 2_556
Cu O1 1.939(2) .
Cu O3 1.952(2) .
Cu O3 1.952(2) 2_556
Mn O2W 2.105(2) .
Mn O2W 2.105(2) 2
Mn O1W 2.136(2) 2
Mn O1W 2.136(2) .
Mn O3W 2.268(2) .
Mn O3W 2.268(2) 2
C1 O2 1.242(3) .
C1 O1 1.268(3) .
C1 C2 1.516(4) .
C2 C3 1.512(4) .
C2 H21C 0.92(5) .
C2 H22C 1.08(5) .
C3 O4 1.252(3) .
C3 O3 1.267(3) .
O1W H11W 0.84(5) .
O1W H12W 0.87(5) .
O2W H22W 0.94(6) .
O2W H21W 0.93(8) .
O3W H31W 0.88(5) .
O3W H32W 0.79(5) .
O4W H41W 0.98(5) .
O4W H42W 0.84(5) .
