#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100947.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_1100947
_chemical_formula_sum    'C20 H22 Cu N5 O13 Pr'
_chemical_formula_weight          744.88
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'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pr'  'Pr'  -0.2180   2.8214
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
_cell_length_a                    8.619(5)
_cell_length_b                    13.8698(10)
_cell_length_c                    21.1269(15)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2525.7(15)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        ?
_exptl_crystal_colour             Red
_exptl_crystal_size_max           55
_exptl_crystal_size_mid           38
_exptl_crystal_size_min           20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.959
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1476
_exptl_absorpt_coefficient_mu     2.826
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             2542
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0274
_diffrn_reflns_limit_h_min        -1
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -1
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -1
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          1.76
_diffrn_reflns_theta_max          24.99
_reflns_number_total              2542
_reflns_number_gt                 2376
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+4.7780P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.02(3)
_refine_ls_number_reflns          2542
_refine_ls_number_parameters      361
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0331
_refine_ls_R_factor_gt            0.0273
_refine_ls_wR_factor_ref          0.0837
_refine_ls_wR_factor_gt           0.0718
_refine_ls_goodness_of_fit_ref    1.182
_refine_ls_restrained_S_all       1.182
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
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
Pr Pr 0.75869(4) -0.00028(3) 0.094868(16) 0.02698(13) Uani 1 1 d . . .
Cu Cu 0.43274(11) -0.05607(6) 0.18306(5) 0.0328(2) Uani 1 1 d . . .
N4 N 0.6271(9) -0.0056(5) -0.0349(3) 0.0435(16) Uani 1 1 d . . .
O9 O 0.5480(8) -0.0308(5) 0.0113(3) 0.0550(17) Uani 1 1 d . . .
O1 O 0.5378(6) 0.0561(3) 0.1541(2) 0.0313(12) Uani 1 1 d . . .
O2 O 0.5853(7) -0.1247(3) 0.1363(3) 0.0354(13) Uani 1 1 d . . .
C15 C 0.7087(9) -0.2569(5) 0.0894(4) 0.0325(17) Uani 1 1 d . . .
N1 N 0.2997(8) 0.0138(5) 0.2389(3) 0.0366(15) Uani 1 1 d . . .
C10 C 0.3486(10) -0.2545(6) 0.1927(4) 0.038(2) Uani 1 1 d . . .
H10A H 0.2828 -0.3023 0.2080 0.046 Uiso 1 1 calc R . .
C16 C 0.5866(9) -0.2205(5) 0.1269(3) 0.0261(15) Uani 1 1 d . . .
C9 C 0.1861(10) -0.1450(6) 0.2490(4) 0.042(2) Uani 1 1 d . . .
H9A H 0.1658 -0.1969 0.2786 0.050 Uiso 1 1 calc R . .
H9B H 0.0951 -0.1361 0.2226 0.050 Uiso 1 1 calc R . .
O8 O 0.5721(11) 0.0009(5) -0.0875(3) 0.072(2) Uani 1 1 d . . .
O10 O 0.7680(7) 0.0136(5) -0.0239(3) 0.0510(15) Uani 1 1 d . . .
N2 N 0.3220(8) -0.1681(5) 0.2095(3) 0.0349(16) Uani 1 1 d . . .
C11 C 0.4751(10) -0.2840(6) 0.1511(4) 0.0335(18) Uani 1 1 d . . .
O4 O 0.8121(6) -0.1867(4) 0.0695(3) 0.0349(12) Uani 1 1 d . . .
O3 O 0.6545(6) 0.1758(3) 0.0753(3) 0.0323(12) Uani 1 1 d . . .
C13 C 0.6021(11) -0.4161(5) 0.0961(4) 0.046(2) Uani 1 1 d . . .
H13A H 0.6043 -0.4806 0.0839 0.055 Uiso 1 1 calc R . .
C19 C 0.9463(10) -0.2180(6) 0.0347(4) 0.044(2) Uani 1 1 d . . .
H19A H 0.9894 -0.1637 0.0117 0.053 Uiso 1 1 calc R . .
H19B H 0.9157 -0.2666 0.0042 0.053 Uiso 1 1 calc R . .
C17 C 0.7267(10) 0.2410(5) 0.0284(4) 0.0381(19) Uani 1 1 d . . .
H17A H 0.6466 0.2795 0.0083 0.046 Uiso 1 1 calc R . .
H17B H 0.7768 0.2029 -0.0042 0.046 Uiso 1 1 calc R . .
C2 C 0.5388(9) 0.2125(5) 0.1142(4) 0.0311(17) Uani 1 1 d . . .
C14 C 0.7169(11) -0.3537(5) 0.0753(4) 0.0376(19) Uani 1 1 d . . .
H14A H 0.7999 -0.3772 0.0518 0.045 Uiso 1 1 calc R . .
C1 C 0.4780(9) 0.1450(5) 0.1558(4) 0.0288(17) Uani 1 1 d . . .
C8 C 0.2231(10) -0.0519(6) 0.2847(4) 0.0416(19) Uani 1 1 d . . .
H8A H 0.1287 -0.0229 0.3009 0.050 Uiso 1 1 calc R . .
H8B H 0.2917 -0.0651 0.3201 0.050 Uiso 1 1 calc R . .
O12 O 0.8217(8) -0.0333(5) 0.2122(3) 0.0509(17) Uani 1 1 d . . .
O13 O 0.8652(8) 0.1125(4) 0.1803(3) 0.0476(15) Uani 1 1 d . . .
O6 O 1.0449(7) -0.0375(4) 0.1111(3) 0.0505(16) Uani 1 1 d . . .
N5 N 0.8643(9) 0.0527(7) 0.2246(4) 0.049(2) Uani 1 1 d . . .
O7 O 1.0055(8) 0.0831(5) 0.0496(3) 0.061(2) Uani 1 1 d . . .
C7 C 0.2790(10) 0.1053(6) 0.2389(4) 0.0380(18) Uani 1 1 d . . .
H7A H 0.2102 0.1308 0.2684 0.046 Uiso 1 1 calc R . .
N3 N 1.1011(8) 0.0281(6) 0.0776(4) 0.049(2) Uani 1 1 d . . .
C3 C 0.4809(10) 0.3040(5) 0.1115(4) 0.042(2) Uani 1 1 d . . .
H3A H 0.5203 0.3478 0.0823 0.051 Uiso 1 1 calc R . .
C6 C 0.3549(10) 0.1714(5) 0.1963(4) 0.0338(19) Uani 1 1 d . . .
C5 C 0.3008(11) 0.2675(6) 0.1948(4) 0.043(2) Uani 1 1 d . . .
H5A H 0.2230 0.2869 0.2225 0.051 Uiso 1 1 calc R . .
C20 C 1.0686(12) -0.2592(7) 0.0782(5) 0.058(3) Uani 1 1 d . . .
H20A H 1.1564 -0.2795 0.0536 0.088 Uiso 1 1 calc R . .
H20B H 1.0266 -0.3135 0.1005 0.088 Uiso 1 1 calc R . .
H20C H 1.1004 -0.2108 0.1080 0.088 Uiso 1 1 calc R . .
C12 C 0.4857(11) -0.3832(6) 0.1343(4) 0.044(2) Uani 1 1 d . . .
H12A H 0.4121 -0.4264 0.1496 0.053 Uiso 1 1 calc R . .
C4 C 0.3623(11) 0.3320(6) 0.1527(4) 0.047(2) Uani 1 1 d . . .
H4A H 0.3249 0.3949 0.1515 0.057 Uiso 1 1 calc R . .
C18 C 0.8446(12) 0.3068(6) 0.0585(5) 0.052(2) Uani 1 1 d . . .
H18A H 0.8886 0.3481 0.0268 0.077 Uiso 1 1 calc R . .
H18B H 0.9252 0.2689 0.0776 0.077 Uiso 1 1 calc R . .
H18C H 0.7949 0.3454 0.0904 0.077 Uiso 1 1 calc R . .
O5 O 1.2394(8) 0.0417(7) 0.0730(4) 0.084(3) Uani 1 1 d . . .
O11 O 0.9047(9) 0.0764(6) 0.2777(3) 0.076(2) Uani 1 1 d . . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Pr 0.0272(2) 0.0222(2) 0.0315(2) 0.00241(17) 0.00327(15) -0.0012(2)
Cu 0.0318(5) 0.0238(4) 0.0427(5) 0.0032(4) 0.0099(4) -0.0015(4)
N4 0.063(4) 0.028(3) 0.039(4) -0.007(4) -0.004(3) 0.003(4)
O9 0.048(3) 0.063(4) 0.054(4) -0.002(3) -0.001(3) -0.010(3)
O1 0.029(3) 0.020(2) 0.045(3) 0.005(2) 0.009(2) 0.002(2)
O2 0.036(3) 0.018(2) 0.052(3) 0.002(2) 0.015(3) -0.001(2)
C15 0.037(4) 0.024(3) 0.037(4) 0.003(3) -0.004(4) 0.000(3)
N1 0.032(3) 0.034(3) 0.044(4) 0.005(3) 0.007(3) 0.002(3)
C10 0.037(4) 0.031(4) 0.048(5) 0.015(4) 0.008(4) -0.007(4)
C16 0.032(4) 0.018(3) 0.028(3) 0.003(3) -0.004(3) -0.003(3)
C9 0.037(4) 0.048(5) 0.040(4) 0.006(4) 0.012(4) -0.003(4)
O8 0.106(6) 0.065(4) 0.046(4) 0.003(4) -0.020(4) -0.012(5)
O10 0.052(4) 0.059(4) 0.042(3) -0.002(3) 0.004(3) -0.012(4)
N2 0.036(4) 0.034(3) 0.034(3) 0.006(3) 0.006(3) -0.006(3)
C11 0.038(4) 0.032(4) 0.031(4) 0.006(3) -0.006(4) -0.002(4)
O4 0.032(3) 0.030(3) 0.043(3) -0.001(2) 0.009(2) 0.004(2)
O3 0.033(3) 0.020(2) 0.044(3) 0.006(2) 0.006(3) -0.001(2)
C13 0.065(6) 0.022(4) 0.052(5) -0.001(4) -0.009(5) 0.001(4)
C19 0.038(4) 0.045(5) 0.049(5) -0.006(4) 0.010(4) 0.008(4)
C17 0.054(5) 0.027(3) 0.034(4) 0.007(3) 0.013(4) -0.005(4)
C2 0.025(4) 0.026(3) 0.042(4) -0.001(3) -0.007(3) -0.002(3)
C14 0.047(5) 0.025(4) 0.041(4) -0.006(3) -0.006(4) 0.005(4)
C1 0.029(4) 0.017(3) 0.040(4) -0.004(3) -0.002(3) 0.000(3)
C8 0.042(5) 0.046(4) 0.036(4) 0.009(4) 0.007(4) 0.008(4)
O12 0.048(4) 0.059(4) 0.045(3) 0.014(3) -0.001(3) 0.005(3)
O13 0.057(4) 0.033(3) 0.053(4) -0.003(3) -0.004(3) -0.002(3)
O6 0.037(3) 0.046(3) 0.068(4) 0.009(3) 0.003(3) 0.000(3)
N5 0.038(4) 0.061(5) 0.048(5) -0.014(4) -0.004(4) 0.024(4)
O7 0.041(4) 0.078(5) 0.065(4) 0.028(4) 0.004(3) -0.015(4)
C7 0.031(4) 0.046(4) 0.037(4) 0.002(4) 0.001(4) 0.008(4)
N3 0.025(3) 0.055(5) 0.067(5) -0.016(4) 0.006(4) -0.009(3)
C3 0.042(5) 0.025(4) 0.060(5) 0.008(4) -0.010(4) 0.000(3)
C6 0.033(4) 0.025(3) 0.044(5) -0.002(3) 0.001(4) 0.004(3)
C5 0.038(5) 0.031(4) 0.059(6) -0.005(4) 0.004(4) 0.013(4)
C20 0.046(5) 0.046(5) 0.083(7) -0.009(5) -0.006(6) 0.014(5)
C12 0.058(6) 0.025(4) 0.050(5) 0.009(4) -0.007(5) -0.010(4)
C4 0.046(5) 0.028(4) 0.068(6) -0.002(4) -0.004(5) 0.012(4)
C18 0.054(6) 0.032(4) 0.068(6) -0.008(4) 0.020(5) -0.007(4)
O5 0.034(4) 0.125(7) 0.094(6) -0.001(6) 0.009(4) -0.020(5)
O11 0.080(5) 0.103(6) 0.046(4) -0.027(4) -0.021(4) 0.039(5)
_cod_database_code 1100947