#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:07:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180376 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/45/7204588.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_7204588
loop_
_publ_author_name
'Yanko Moreno'
'Andrés Vega'
'Svetlana Ushak'
'Ricardo Baggio'
'Octavio Peña'
'Eric Le Fur'
'Jean-Yves Pivan'
'Evgenia Spodine'
_publ_section_title
;
 Magnetic properties of phosphate-bridged copper(II) organic--inorganic
 hybrid compounds
;
_journal_issue                   9
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              2381
_journal_page_last               2387
_journal_paper_doi               10.1039/b212463g
_journal_volume                  13
_journal_year                    2003
_chemical_formula_moiety         '[Cu2(dpa)2(V2P2O12)]n'
_chemical_formula_sum            'C10 H9 Cu N3 O6 P V'
_chemical_formula_weight         412.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                107.030(4)
_cell_angle_beta                 105.119(4)
_cell_angle_gamma                98.158(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3914(17)
_cell_length_b                   9.863(2)
_cell_length_c                   10.311(2)
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.0
_cell_volume                     674.2(2)
_computing_data_collection       'Bruker SMART (BRUKER 1996)'
_computing_data_reduction        'Bruker SAINTPLUS V6.02 (BRUKER 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_publication_material  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_refinement  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_solution    'Bruker SHELXTL V6.10(BRUKER 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.2000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3408
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   'SADABS (BRUKER, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0229P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1260
_reflns_number_total             2816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212463g.txt
_cod_data_source_block           '[Cu2(dpa)2(V2P2O12)]n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        674.1(3)
_cod_database_code               7204588
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
Cu Cu 0.38305(14) 0.50920(10) 0.25142(9) 0.0388(3) Uani 1 1 d . . .
N1 N 0.2632(8) 0.3929(6) 0.0472(6) 0.0323(16) Uani 1 1 d . . .
C1 C 0.2215(12) 0.2466(9) 0.0110(8) 0.046(2) Uani 1 1 d D . .
H1 H 0.287(8) 0.205(6) 0.089(4) 0.04(2) Uiso 1 1 d D . .
C2 C 0.1167(12) 0.1510(9) -0.1218(8) 0.050(2) Uani 1 1 d D . .
H2 H 0.089(10) 0.041(2) -0.128(7) 0.06(3) Uiso 1 1 d D . .
C3 C 0.0468(12) 0.2062(10) -0.2264(8) 0.053(2) Uani 1 1 d D . .
H3 H -0.061(7) 0.144(7) -0.324(4) 0.08(3) Uiso 1 1 d D . .
C4 C 0.0825(12) 0.3528(10) -0.1958(8) 0.046(2) Uani 1 1 d D . .
H4 H 0.022(9) 0.412(7) -0.258(6) 0.07(3) Uiso 1 1 d D . .
C5 C 0.1962(10) 0.4432(9) -0.0562(8) 0.037(2) Uani 1 1 d . . .
N2 N 0.2287(9) 0.5935(8) -0.0286(6) 0.0426(18) Uani 1 1 d D . .
H2N H 0.152(7) 0.606(6) -0.112(3) 0.028(19) Uiso 1 1 d D . .
C6 C 0.3353(10) 0.7125(8) 0.0893(7) 0.0314(18) Uani 1 1 d . . .
C7 C 0.3564(12) 0.8503(9) 0.0765(8) 0.046(2) Uani 1 1 d D . .
H7 H 0.267(8) 0.870(7) -0.010(5) 0.07(3) Uiso 1 1 d D . .
C8 C 0.4615(12) 0.9696(8) 0.1922(10) 0.050(2) Uani 1 1 d D . .
H8 H 0.428(9) 1.055(5) 0.156(6) 0.06(2) Uiso 1 1 d D . .
C9 C 0.5490(12) 0.9534(8) 0.3171(8) 0.041(2) Uani 1 1 d D . .
H9 H 0.652(6) 1.021(5) 0.415(3) 0.04(2) Uiso 1 1 d D . .
C10 C 0.5277(11) 0.8166(9) 0.3250(7) 0.041(2) Uani 1 1 d D . .
H10 H 0.588(6) 0.810(5) 0.426(2) 0.005(14) Uiso 1 1 d D . .
N3 N 0.4182(8) 0.6942(6) 0.2120(6) 0.0291(15) Uani 1 1 d . . .
P P 0.6683(3) 0.3960(2) 0.4330(2) 0.0285(5) Uani 1 1 d . . .
O1 O 0.5053(7) 0.3590(5) 0.2991(4) 0.0392(13) Uani 1 1 d . . .
O2 O 0.6102(7) 0.3921(5) 0.5589(4) 0.0416(14) Uani 1 1 d . . .
O3 O 0.7968(6) 0.5493(5) 0.4608(4) 0.0340(13) Uani 1 1 d . . .
O4 O 0.7971(7) 0.2845(5) 0.4087(5) 0.0476(15) Uani 1 1 d . . .
V V 0.96535(18) 0.70064(13) 0.61460(13) 0.0337(4) Uani 1 1 d . . .
O5 O 0.9044(7) 0.8501(5) 0.6210(5) 0.0573(17) Uani 1 1 d . . .
O6 O 0.9723(8) 0.6687(6) 0.7581(5) 0.0649(18) Uani 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
_geom_angle_publ_flag
O2 Cu O1 94.8(2) 2_666 . y
O2 Cu N1 156.4(2) 2_666 . y
O1 Cu N1 94.7(2) . . y
O2 Cu N3 91.7(2) 2_666 . y
O1 Cu N3 146.4(2) . . y
N1 Cu N3 92.3(2) . . y
C6 N3 C10 117.0(6) . . ?
C6 N3 Cu 126.2(5) . . ?
C10 N3 Cu 116.6(5) . . ?
C9 C1 N3 123.0(7) . . ?
C8 C9 C10 119.0(7) . . ?
C9 C8 C7 119.8(7) . . ?
C8 C7 C6 119.6(7) . . ?
N3 C6 N2 119.6(7) . . ?
N3 C6 C7 121.6(7) . . ?
N2 C6 C7 118.8(7) . . ?
C6 N2 C5 133.1(6) . . ?
N1 C5 N2 120.2(6) . . ?
N1 C5 C4 123.3(8) . . ?
N2 C5 C4 116.4(7) . . ?
C3 C7 C5 118.1(8) . . ?
C4 C8 C2 119.8(7) . . ?
C1 C9 C3 118.1(8) . . ?
N1 C10 C2 124.7(7) . . ?
C5 N3 C1 115.9(6) . . ?
C5 N3 Cu 126.2(5) . . ?
C1 N3 Cu 117.3(5) . . ?
O3 P O1 114.6(3) . . ?
O3 P O4 107.4(3) . . ?
O3 P O4 108.8(3) . . ?
O3 P O2 111.6(3) . . ?
O1 P O2 107.7(3) . . ?
O4 P O2 106.4(3) . . ?
P O1 Cu 121.1(3) . . ?
P O3 V 137.3(3) . . ?
P O2 Cu 148.6(3) . 2_666 ?
P O4 V 132.7(3) . 2_766 ?
O5 V O6 110.4(3) . . y
O5 V O4 108.2(3) . 2_766 y
O6 V O4 110.0(3) . 2_766 y
O5 V O2 110.7(2) . . y
O6 V O2 109.7(3) . . y
O4 V O2 107.7(2) 2_766 . y
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
Cu O2 1.896(4) 2_666 y
Cu O1 1.956(5) . y
Cu N1 1.964(5) . y
Cu N3 1.979(5) . y
N3 C6 1.330(8) . ?
N3 C10 1.370(8) . ?
C10 C9 1.365(9) . ?
C9 C8 1.349(10) . ?
C8 C7 1.359(10) . ?
C7 C6 1.394(9) . ?
C6 N2 1.371(8) . ?
N2 C5 1.397(9) . ?
C5 N1 1.317(8) . ?
C5 C4 1.406(9) . ?
C4 C3 1.357(11) . ?
C3 C2 1.364(11) . ?
C2 C1 1.359(9) . ?
C1 N1 1.347(9) . ?
P O1 1.484(4) . ?
P O2 1.479(4) . ?
P O3 1.570(5) . ?
P O4 1.561(5) . ?
O3 V 1.830(4) . ?
O2 Cu 1.896(4) 2_666 ?
O4 V 1.825(5) 2_766 ?
V O4 1.825(5) 2_766 y
V O5 1.589(5) . y
V O6 1.590(5) . y
