#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:07:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180376 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/45/7204587.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_7204587
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(phen)2(H2O)2 (H2PO4)2](NO3)2&#x00B7;2 H2O '
_chemical_formula_sum            'C24 H28 Cu2 N6 O18 P2'
_chemical_formula_weight         877.54
_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                85.5410(10)
_cell_angle_beta                 83.1500(10)
_cell_angle_gamma                70.6520(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1367(6)
_cell_length_b                   10.6154(9)
_cell_length_c                   11.0626(9)
_cell_measurement_reflns_used    4685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.75
_cell_volume                     784.46(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3889
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0442P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                2652
_reflns_number_total             3292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212463g.txt
_cod_data_source_block           compound_triclinic
_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 (10
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 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7204587
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 0.66099(5) 0.52508(3) 0.68182(3) 0.02994(12) Uani 1 1 d . . .
P P 0.62548(10) 0.30637(6) 0.51213(6) 0.02947(17) Uani 1 1 d . . .
O1P O 0.7883(3) 0.1647(2) 0.5114(2) 0.0419(5) Uani 1 1 d . . .
H1P H 0.846(5) 0.156(3) 0.455(3) 0.034(10) Uiso 1 1 d . . .
O2P O 0.4693(4) 0.2943(3) 0.6188(2) 0.0467(6) Uani 1 1 d . . .
H2P H 0.436(5) 0.243(3) 0.615(3) 0.045(12) Uiso 1 1 d . . .
O3P O 0.5444(3) 0.33298(17) 0.39047(16) 0.0366(5) Uani 1 1 d . . .
O4P O 0.7127(3) 0.40765(17) 0.54707(16) 0.0351(4) Uani 1 1 d . . .
N N 0.1816(4) 0.0667(2) 0.2931(2) 0.0424(6) Uani 1 1 d . . .
O1N O 0.2923(4) -0.0004(2) 0.2118(2) 0.0617(7) Uani 1 1 d . . .
O2N O 0.2542(4) 0.1102(2) 0.3731(2) 0.0542(6) Uani 1 1 d . . .
O3N O -0.0026(3) 0.0947(2) 0.2963(2) 0.0532(6) Uani 1 1 d . . .
O1W O 0.9194(4) 0.6045(3) 0.6090(2) 0.0504(6) Uani 1 1 d . . .
H1WA H 1.015(5) 0.595(3) 0.568(3) 0.037(10) Uiso 1 1 d . . .
H1WB H 0.872(7) 0.680(4) 0.595(4) 0.095(19) Uiso 1 1 d . . .
O2W O 0.3461(5) 0.0843(3) 0.6253(3) 0.0580(7) Uani 1 1 d . . .
H2WA H 0.446(7) 0.017(4) 0.630(4) 0.082(16) Uiso 1 1 d . . .
H2WB H 0.296(10) 0.072(6) 0.580(6) 0.17(3) Uiso 1 1 d . . .
N1 N 0.8119(3) 0.3796(2) 0.79667(19) 0.0304(5) Uani 1 1 d . . .
N2 N 0.6045(3) 0.6327(2) 0.83275(19) 0.0284(5) Uani 1 1 d . . .
C1 C 0.9161(4) 0.2529(3) 0.7760(2) 0.0373(7) Uani 1 1 d . . .
H1 H 0.9273 0.2225 0.6980 0.045 Uiso 1 1 calc R . .
C2 C 1.0096(4) 0.1633(3) 0.8668(3) 0.0392(7) Uani 1 1 d . . .
H2 H 1.0826 0.0754 0.8487 0.047 Uiso 1 1 calc R . .
C3 C 0.9935(4) 0.2050(3) 0.9821(3) 0.0370(7) Uani 1 1 d . . .
H3 H 1.0542 0.1456 1.0432 0.044 Uiso 1 1 calc R . .
C4 C 0.8846(4) 0.3385(3) 1.0079(2) 0.0316(6) Uani 1 1 d . . .
C5 C 0.8610(4) 0.3944(3) 1.1248(2) 0.0382(7) Uani 1 1 d . . .
H5 H 0.9187 0.3401 1.1896 0.046 Uiso 1 1 calc R . .
C6 C 0.7566(4) 0.5246(3) 1.1427(2) 0.0369(6) Uani 1 1 d . . .
H6 H 0.7438 0.5581 1.2196 0.044 Uiso 1 1 calc R . .
C7 C 0.6654(4) 0.6115(3) 1.0456(2) 0.0317(6) Uani 1 1 d . . .
C8 C 0.5557(4) 0.7478(3) 1.0570(2) 0.0370(6) Uani 1 1 d . . .
H8 H 0.5373 0.7872 1.1316 0.044 Uiso 1 1 calc R . .
C9 C 0.4759(4) 0.8220(3) 0.9572(3) 0.0400(7) Uani 1 1 d . . .
H9 H 0.4049 0.9125 0.9633 0.048 Uiso 1 1 calc R . .
C10 C 0.5020(4) 0.7608(3) 0.8464(3) 0.0356(6) Uani 1 1 d . . .
H10 H 0.4454 0.8119 0.7798 0.043 Uiso 1 1 calc R . .
C11 C 0.6854(4) 0.5595(3) 0.9305(2) 0.0286(6) Uani 1 1 d . . .
C12 C 0.7974(4) 0.4219(3) 0.9113(2) 0.0286(6) 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'
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
O3P Cu O4P 94.76(7) 2_666 . y
O3P Cu N1 163.29(9) 2_666 . y
O4P Cu N1 94.17(8) . . y
O3P Cu N2 88.64(8) 2_666 . y
O4P Cu N2 174.54(8) . . y
N1 Cu N2 81.51(8) . . y
O3P Cu O1W 95.95(10) 2_666 . y
O4P Cu O1W 92.70(9) . . y
N1 Cu O1W 97.71(10) . . y
N2 Cu O1W 91.19(9) . . y
O3P P O4P 115.11(11) . . ?
O3P P O2P 113.39(13) . . ?
O4P P O2P 106.64(13) . . ?
O3P P O1P 107.83(11) . . ?
O4P P O1P 109.50(12) . . ?
O2P P O1P 103.76(13) . . ?
P O3P Cu 135.15(11) . 2_666 ?
P O4P Cu 135.17(12) . . ?
O1N N O3N 120.4(3) . . ?
O1N N O2N 119.9(3) . . ?
O3N N O2N 119.6(3) . . ?
C1 N1 C12 117.7(2) . . ?
C1 N1 Cu 129.54(18) . . ?
C12 N1 Cu 112.72(16) . . ?
C10 N2 C11 118.2(2) . . ?
C10 N2 Cu 128.86(18) . . ?
C11 N2 Cu 112.96(17) . . ?
N1 C1 C2 122.6(3) . . ?
C3 C2 C1 119.8(3) . . ?
C2 C3 C4 119.5(2) . . ?
C12 C4 C3 117.0(2) . . ?
C12 C4 C5 118.5(2) . . ?
C3 C4 C5 124.5(2) . . ?
C6 C5 C4 121.3(2) . . ?
C5 C6 C7 121.1(2) . . ?
C11 C7 C8 116.8(2) . . ?
C11 C7 C6 118.8(2) . . ?
C8 C7 C6 124.4(2) . . ?
C9 C8 C7 119.4(3) . . ?
C8 C9 C10 119.7(3) . . ?
N2 C10 C9 122.4(3) . . ?
N2 C11 C7 123.6(2) . . ?
N2 C11 C12 116.4(2) . . ?
C7 C11 C12 120.0(2) . . ?
N1 C12 C4 123.4(2) . . ?
N1 C12 C11 116.4(2) . . ?
C4 C12 C11 120.2(2) . . ?
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 O3P 1.9202(17) 2_666 y
Cu O4P 1.9405(18) . y
Cu N1 2.019(2) . y
Cu N2 2.021(2) . y
Cu O1W 2.308(2) . y
P O3P 1.4982(17) . ?
P O4P 1.5027(19) . ?
P O2P 1.552(2) . ?
P O1P 1.566(2) . ?
O3P Cu 1.9202(17) 2_666 ?
N O1N 1.224(3) . ?
N O3N 1.245(3) . ?
N O2N 1.263(3) . ?
N1 C1 1.327(3) . ?
N1 C12 1.359(3) . ?
N2 C10 1.325(3) . ?
N2 C11 1.352(3) . ?
C1 C2 1.396(4) . ?
C2 C3 1.361(4) . ?
C3 C4 1.405(4) . ?
C4 C12 1.399(4) . ?
C4 C5 1.433(4) . ?
C5 C6 1.353(4) . ?
C6 C7 1.430(4) . ?
C7 C11 1.400(3) . ?
C7 C8 1.406(4) . ?
C8 C9 1.372(4) . ?
C9 C10 1.395(4) . ?
C11 C12 1.433(3) . ?
