#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:02:18 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006954.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_7006954
loop_
_publ_author_name
'Doyle, Robert P.'
'Julve, Miguel'
'Lloret, Francesc'
'Nieuwenhuyzen, Mark'
'Kruger, Paul E.'
_publ_section_title
;
 Hydrogen-bond tuning of ferromagnetic interactions: synthesis,
 structure and magnetic properties of polynuclear copper(II) complexes
 incorporating p-block oxo-anions.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2081
_journal_page_last               2088
_journal_paper_doi               10.1039/b515889c
_journal_year                    2006
_chemical_formula_sum            'C20 H29 Cu2 N4 O11 P'
_chemical_formula_weight         659.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6485(6)
_cell_length_b                   34.413(2)
_cell_length_c                   7.7810(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2514.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  '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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16995
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0375
_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)+(0.0393P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                4475
_reflns_number_total             5718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515889c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.82216(3) 0.164857(9) 0.38394(4) 0.01445(9) Uani 1 1 d . . .
Cu2 Cu 0.92926(3) 0.089714(9) 0.30356(4) 0.01479(9) Uani 1 1 d . . .
O1 O 0.98834(19) 0.13177(6) 0.4757(3) 0.0166(4) Uani 1 1 d . . .
H1O H 0.976(3) 0.1250(10) 0.552(4) 0.024(10) Uiso 1 1 d . . .
O2 O 0.75792(18) 0.12044(5) 0.2287(2) 0.0156(4) Uani 1 1 d . . .
H2O H 0.746(3) 0.1234(9) 0.137(4) 0.025(10) Uiso 1 1 d . . .
P1 P 0.71927(6) 0.118329(19) 0.71409(8) 0.01225(14) Uani 1 1 d . . .
O11 O 0.69989(18) 0.14883(5) 0.5781(2) 0.0195(4) Uani 1 1 d . . .
O12 O 0.68130(19) 0.13487(6) 0.8734(2) 0.0213(4) Uani 1 1 d . . .
O13 O 0.62827(19) 0.08488(6) 0.6517(2) 0.0242(4) Uani 1 1 d . . .
O14 O 0.87131(18) 0.10587(6) 0.7597(2) 0.0218(4) Uani 1 1 d . . .
N1A N 0.9148(2) 0.21481(6) 0.4920(3) 0.0170(5) Uani 1 1 d . . .
C2A C 1.0398(3) 0.21796(9) 0.6109(3) 0.0215(6) Uani 1 1 d . . .
H2A H 1.082(3) 0.1951(8) 0.642(3) 0.015(7) Uiso 1 1 d . . .
C3A C 1.0990(3) 0.25357(9) 0.6684(4) 0.0236(6) Uani 1 1 d . . .
H3A H 1.182(3) 0.2537(9) 0.744(4) 0.026(8) Uiso 1 1 d . . .
C4A C 1.0273(3) 0.28695(9) 0.6017(4) 0.0253(6) Uani 1 1 d . . .
H4A H 1.059(3) 0.3097(9) 0.634(4) 0.022(8) Uiso 1 1 d . . .
C5A C 0.8981(3) 0.28424(9) 0.4815(4) 0.0226(6) Uani 1 1 d . . .
H5A H 0.852(3) 0.3031(8) 0.437(3) 0.008(7) Uiso 1 1 d . . .
C6A C 0.8439(3) 0.24774(8) 0.4290(3) 0.0176(5) Uani 1 1 d . . .
C7A C 0.7052(3) 0.24070(8) 0.3018(3) 0.0161(5) Uani 1 1 d . . .
C8A C 0.6114(3) 0.27031(9) 0.2291(4) 0.0212(6) Uani 1 1 d . . .
H8A H 0.632(3) 0.2951(9) 0.257(4) 0.029(8) Uiso 1 1 d . . .
C9A C 0.4825(3) 0.25989(9) 0.1179(4) 0.0262(6) Uani 1 1 d . . .
H9A H 0.422(3) 0.2799(10) 0.067(4) 0.035(9) Uiso 1 1 d . . .
C10A C 0.4519(3) 0.22128(9) 0.0817(4) 0.0251(6) Uani 1 1 d . . .
H10A H 0.366(3) 0.2128(9) 0.005(4) 0.031(8) Uiso 1 1 d . . .
C11A C 0.5509(3) 0.19372(9) 0.1568(4) 0.0218(6) Uani 1 1 d . . .
H11A H 0.535(3) 0.1669(9) 0.135(4) 0.021(8) Uiso 1 1 d . . .
N12A N 0.6755(2) 0.20308(6) 0.2649(3) 0.0167(5) Uani 1 1 d . . .
N1B N 1.0914(2) 0.05403(6) 0.4064(3) 0.0164(4) Uani 1 1 d . . .
C2B C 1.2126(3) 0.06409(9) 0.5191(4) 0.0212(6) Uani 1 1 d . . .
H2B H 1.214(3) 0.0886(8) 0.560(3) 0.012(7) Uiso 1 1 d . . .
C3B C 1.3240(3) 0.03839(9) 0.5755(4) 0.0230(6) Uani 1 1 d . . .
H3B H 1.402(3) 0.0472(9) 0.653(4) 0.032(9) Uiso 1 1 d . . .
C4B C 1.3079(3) 0.00044(9) 0.5163(4) 0.0251(6) Uani 1 1 d . . .
H4B H 1.377(3) -0.0197(8) 0.557(3) 0.020(7) Uiso 1 1 d . . .
C5B C 1.1824(3) -0.01047(8) 0.3987(3) 0.0206(6) Uani 1 1 d . . .
H5B H 1.171(3) -0.0372(9) 0.361(4) 0.027(8) Uiso 1 1 d . . .
C6B C 1.0764(3) 0.01710(8) 0.3446(3) 0.0163(5) Uani 1 1 d . . .
C7B C 0.9411(3) 0.00929(8) 0.2138(3) 0.0173(5) Uani 1 1 d . . .
C8B C 0.9046(3) -0.02655(8) 0.1366(4) 0.0219(6) Uani 1 1 d . . .
H8B H 0.969(3) -0.0444(10) 0.162(4) 0.035(9) Uiso 1 1 d . . .
C9B C 0.7753(3) -0.03038(9) 0.0125(4) 0.0255(6) Uani 1 1 d . . .
H9B H 0.750(3) -0.0538(9) -0.040(4) 0.029(8) Uiso 1 1 d . . .
C10B C 0.6882(3) 0.00168(9) -0.0296(3) 0.0234(6) Uani 1 1 d . . .
H10B H 0.599(3) 0.0007(9) -0.119(4) 0.024(7) Uiso 1 1 d . . .
C11B C 0.7309(3) 0.03689(9) 0.0520(3) 0.0205(6) Uani 1 1 d . . .
H11B H 0.678(3) 0.0591(8) 0.029(3) 0.013(7) Uiso 1 1 d . . .
N12B N 0.8549(2) 0.04062(6) 0.1730(3) 0.0163(4) Uani 1 1 d . . .
O1W O 1.0219(2) 0.11532(6) 0.0955(3) 0.0240(5) Uani 1 1 d . . .
H1W1 H 0.976(4) 0.1143(11) -0.006(5) 0.053(12) Uiso 1 1 d . . .
H1W2 H 1.106(4) 0.1162(10) 0.099(4) 0.033(9) Uiso 1 1 d . . .
O2W O 1.3013(2) 0.12740(7) 0.1173(3) 0.0271(5) Uani 1 1 d . . .
H2W1 H 1.317(3) 0.1331(9) 0.024(4) 0.026(9) Uiso 1 1 d . . .
H2W2 H 1.367(4) 0.1122(10) 0.174(4) 0.036(10) Uiso 1 1 d . . .
O3W O 1.3813(3) 0.14462(8) -0.1963(3) 0.0357(6) Uani 1 1 d . . .
H3W1 H 1.471(4) 0.1405(10) -0.182(4) 0.040(10) Uiso 1 1 d . . .
H3W2 H 1.353(4) 0.1490(10) -0.286(4) 0.030(11) Uiso 1 1 d . . .
O4W O 0.5200(2) 0.08424(6) 0.2886(3) 0.0253(5) Uani 1 1 d . . .
H4W1 H 0.536(3) 0.0880(9) 0.387(4) 0.021(9) Uiso 1 1 d . . .
H4W2 H 0.584(4) 0.0949(11) 0.262(4) 0.041(11) Uiso 1 1 d . . .
O5W O 0.2487(2) 0.16364(6) 0.4449(3) 0.0256(5) Uani 1 1 d . . .
H5W1 H 0.270(4) 0.1571(11) 0.361(5) 0.044(12) Uiso 1 1 d . . .
H5W2 H 0.170(4) 0.1533(10) 0.449(4) 0.035(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'
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
O2 Cu1 O1 83.55(8) . . ?
O2 Cu1 N12A 97.94(8) . . ?
O1 Cu1 N12A 169.60(9) . . ?
O2 Cu1 N1A 164.55(8) . . ?
O1 Cu1 N1A 95.50(8) . . ?
N12A Cu1 N1A 80.30(8) . . ?
O2 Cu1 O11 94.85(7) . . ?
O1 Cu1 O11 97.33(8) . . ?
N12A Cu1 O11 92.81(7) . . ?
N1A Cu1 O11 100.56(7) . . ?
O2 Cu1 Cu2 41.44(5) . . ?
O1 Cu1 Cu2 42.32(5) . . ?
N12A Cu1 Cu2 137.36(6) . . ?
N1A Cu1 Cu2 134.33(6) . . ?
O11 Cu1 Cu2 101.48(5) . . ?
O2 Cu2 O1 84.06(8) . . ?
O2 Cu2 N1B 171.34(8) . . ?
O1 Cu2 N1B 95.84(8) . . ?
O2 Cu2 N12B 97.24(8) . . ?
O1 Cu2 N12B 166.96(8) . . ?
N1B Cu2 N12B 80.93(8) . . ?
O2 Cu2 O1W 91.33(8) . . ?
O1 Cu2 O1W 95.91(8) . . ?
N1B Cu2 O1W 97.28(8) . . ?
N12B Cu2 O1W 97.03(8) . . ?
O2 Cu2 Cu1 42.03(5) . . ?
O1 Cu2 Cu1 42.24(5) . . ?
N1B Cu2 Cu1 137.96(6) . . ?
N12B Cu2 Cu1 138.69(6) . . ?
O1W Cu2 Cu1 91.52(6) . . ?
Cu1 O1 Cu2 95.44(8) . . ?
Cu2 O2 Cu1 96.53(8) . . ?
O13 P1 O11 110.83(11) . . ?
O13 P1 O12 109.55(11) . . ?
O11 P1 O12 108.18(11) . . ?
O13 P1 O14 109.62(11) . . ?
O11 P1 O14 109.37(10) . . ?
O12 P1 O14 109.26(10) . . ?
P1 O11 Cu1 132.53(11) . . ?
C2A N1A C6A 118.6(2) . . ?
C2A N1A Cu1 126.39(19) . . ?
C6A N1A Cu1 114.89(17) . . ?
N1A C2A C3A 122.2(3) . . ?
C4A C3A C2A 118.9(3) . . ?
C3A C4A C5A 119.7(3) . . ?
C4A C5A C6A 118.9(3) . . ?
N1A C6A C5A 121.7(2) . . ?
N1A C6A C7A 113.9(2) . . ?
C5A C6A C7A 124.3(2) . . ?
N12A C7A C8A 122.1(2) . . ?
N12A C7A C6A 114.4(2) . . ?
C8A C7A C6A 123.4(2) . . ?
C9A C8A C7A 118.0(3) . . ?
C10A C9A C8A 119.7(3) . . ?
C9A C10A C11A 118.9(3) . . ?
N12A C11A C10A 122.4(3) . . ?
C11A N12A C7A 118.9(2) . . ?
C11A N12A Cu1 124.83(19) . . ?
C7A N12A Cu1 116.28(17) . . ?
C2B N1B C6B 118.8(2) . . ?
C2B N1B Cu2 126.01(19) . . ?
C6B N1B Cu2 115.04(16) . . ?
N1B C2B C3B 122.8(3) . . ?
C4B C3B C2B 118.6(3) . . ?
C3B C4B C5B 119.2(3) . . ?
C6B C5B C4B 119.0(3) . . ?
N1B C6B C5B 121.5(2) . . ?
N1B C6B C7B 114.7(2) . . ?
C5B C6B C7B 123.7(2) . . ?
N12B C7B C8B 121.8(2) . . ?
N12B C7B C6B 114.4(2) . . ?
C8B C7B C6B 123.8(2) . . ?
C7B C8B C9B 118.8(3) . . ?
C10B C9B C8B 119.1(3) . . ?
C9B C10B C11B 119.3(3) . . ?
N12B C11B C10B 121.8(3) . . ?
C11B N12B C7B 119.1(2) . . ?
C11B N12B Cu2 125.99(19) . . ?
C7B N12B Cu2 114.88(16) . . ?
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
Cu1 O2 1.9581(18) . ?
Cu1 O1 1.9623(18) . ?
Cu1 N12A 1.997(2) . ?
Cu1 N1A 2.029(2) . ?
Cu1 O11 2.1907(17) . ?
Cu1 Cu2 2.9057(5) . ?
Cu2 O2 1.9358(18) . ?
Cu2 O1 1.9652(19) . ?
Cu2 N1B 2.005(2) . ?
Cu2 N12B 2.016(2) . ?
Cu2 O1W 2.2047(19) . ?
P1 O13 1.461(2) . ?
P1 O11 1.4714(18) . ?
P1 O12 1.4847(18) . ?
P1 O14 1.4906(18) . ?
N1A C2A 1.345(3) . ?
N1A C6A 1.356(3) . ?
C2A C3A 1.382(4) . ?
C3A C4A 1.379(4) . ?
C4A C5A 1.379(4) . ?
C5A C6A 1.386(4) . ?
C6A C7A 1.490(4) . ?
C7A N12A 1.342(3) . ?
C7A C8A 1.393(4) . ?
C8A C9A 1.389(4) . ?
C9A C10A 1.376(4) . ?
C10A C11A 1.377(4) . ?
C11A N12A 1.339(3) . ?
N1B C2B 1.336(3) . ?
N1B C6B 1.355(3) . ?
C2B C3B 1.383(4) . ?
C3B C4B 1.382(4) . ?
C4B C5B 1.391(4) . ?
C5B C6B 1.387(4) . ?
C6B C7B 1.483(3) . ?
C7B N12B 1.354(3) . ?
C7B C8B 1.381(4) . ?
C8B C9B 1.397(4) . ?
C9B C10B 1.380(4) . ?
C10B C11B 1.386(4) . ?
C11B N12B 1.348(3) . ?
