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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/7/21/65/7216596.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_7216596
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 Co0.5 Cu0.5 O8'
_chemical_formula_weight         235.35
_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                107.1400(10)
_cell_angle_beta                 98.990(2)
_cell_angle_gamma                96.1700(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2660(10)
_cell_length_b                   7.4950(10)
_cell_length_c                   10.332(2)
_cell_measurement_temperature    293(2)
_cell_volume                     379.77(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2448
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.578
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.732
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.732
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.019
_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          0.0855
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                2058
_reflns_number_total             2224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206728e.txt
_cod_data_source_block           Compound_2
_cod_original_formula_sum        'C3 H10 Co0.50 Cu0.50 O8'
_cod_database_code               7216596
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 0.01580(11) Uani 1 2 d S
Co Co 0.0000 0.0000 0.0000 0.01586(11) Uani 1 2 d S
C1 C 0.1202(3) -0.3707(2) 0.36873(16) 0.0171(3) Uani 1 1 d .
C2 C -0.1568(3) -0.4230(2) 0.2881(2) 0.0266(4) Uani 1 1 d .
C3 C -0.2877(3) -0.2747(2) 0.24460(16) 0.0170(3) Uani 1 1 d .
O1 O 0.1944(2) -0.20986(17) 0.46020(14) 0.0231(3) Uani 1 1 d .
O2 O 0.2643(3) -0.49292(18) 0.34636(15) 0.0256(3) Uani 1 1 d .
O3 O -0.2403(2) -0.10267(16) 0.32244(12) 0.0183(2) Uani 1 1 d .
O4 O -0.4478(3) -0.32865(18) 0.13287(13) 0.0244(3) Uani 1 1 d .
O1W O 0.2344(3) -0.10508(18) -0.14362(14) 0.0228(3) Uani 1 1 d .
O2W O -0.1809(3) 0.1082(2) -0.14304(14) 0.0238(3) Uani 1 1 d .
O3W O 0.2781(3) 0.25461(18) 0.09121(14) 0.0232(3) Uani 1 1 d .
O4W O 0.3006(3) 0.16082(19) 0.39467(14) 0.0237(3) Uani 1 1 d .
H31W H 0.340(7) 0.318(5) 0.043(4) 0.049(9) Uiso 1 1 d .
H32W H 0.264(6) 0.331(5) 0.155(4) 0.038(8) Uiso 1 1 d .
H11W H 0.249(6) -0.050(5) -0.200(4) 0.041(8) Uiso 1 1 d .
H12W H 0.366(6) -0.140(4) -0.129(3) 0.039(8) Uiso 1 1 d .
H22W H -0.222(6) 0.031(5) -0.222(4) 0.040(8) Uiso 1 1 d .
H21W H -0.298(6) 0.175(5) -0.135(3) 0.038(7) Uiso 1 1 d .
H21C H -0.144(6) -0.530(5) 0.209(4) 0.042(8) Uiso 1 1 d .
H22C H -0.267(6) -0.469(5) 0.351(4) 0.044(8) Uiso 1 1 d .
H41W H 0.445(7) 0.170(5) 0.431(4) 0.043(8) Uiso 1 1 d .
H42W H 0.282(7) 0.268(5) 0.383(4) 0.049(9) 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'
Co Co 0.3494 0.9721 '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
O3 Cu O3 180.0 2_556 .
O3 Cu O1 87.10(5) 2_556 .
O3 Cu O1 92.90(5) . .
O3 Cu O1 92.90(5) 2_556 2_556
O3 Cu O1 87.10(5) . 2_556
O1 Cu O1 180.000(1) . 2_556
O2W Co O2W 180.00(6) . 2
O2W Co O1W 86.47(6) . .
O2W Co O1W 93.53(6) 2 .
O2W Co O1W 93.53(6) . 2
O2W Co O1W 86.47(6) 2 2
O1W Co O1W 180.00(8) . 2
O2W Co O3W 88.85(5) . 2
O2W Co O3W 91.15(5) 2 2
O1W Co O3W 89.85(5) . 2
O1W Co O3W 90.15(5) 2 2
O2W Co O3W 91.15(5) . .
O2W Co O3W 88.85(5) 2 .
O1W Co O3W 90.15(5) . .
O1W Co O3W 89.85(5) 2 .
O3W Co O3W 180.00(11) 2 .
O2 C1 O1 122.42(15) . .
O2 C1 C2 117.68(14) . .
O1 C1 C2 119.82(14) . .
C1 C2 C3 119.42(14) . .
C1 C2 H21C 102(2) . .
C3 C2 H21C 112(2) . .
C1 C2 H22C 105.6(18) . .
C3 C2 H22C 107.1(18) . .
H21C C2 H22C 110(3) . .
O4 C3 O3 122.17(14) . .
O4 C3 C2 117.29(14) . .
O3 C3 C2 120.50(14) . .
C1 O1 Cu 127.18(10) . .
C3 O3 Cu 126.48(10) . .
Co O1W H11W 116(2) . .
Co O1W H12W 127(2) . .
H11W O1W H12W 106(3) . .
Co O2W H22W 113(2) . .
Co O2W H21W 127(2) . .
H22W O2W H21W 106(3) . .
Co O3W H31W 122(2) . .
Co O3W H32W 122(2) . .
H31W O3W H32W 103(3) . .
H41W O4W H42W 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O3 1.9474(12) 2_556
Cu O3 1.9474(12) .
Cu O1 1.9463(12) .
Cu O1 1.9463(12) 2_556
Co O2W 2.0451(13) .
Co O2W 2.0451(13) 2
Co O1W 2.1069(13) .
Co O1W 2.1069(13) 2
Co O3W 2.1406(13) 2
Co O3W 2.1406(13) .
C1 O2 1.2442(19) .
C1 O1 1.2693(19) .
C1 C2 1.510(2) .
C2 C3 1.508(2) .
C2 H21C 0.98(3) .
C2 H22C 1.04(3) .
C3 O4 1.247(2) .
C3 O3 1.2760(18) .
O1W H11W 0.82(4) .
O1W H12W 0.78(3) .
O2W H22W 0.83(4) .
O2W H21W 0.83(3) .
O3W H31W 0.86(4) .
O3W H32W 0.76(4) .
O4W H41W 0.78(4) .
O4W H42W 0.86(4) .
