#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207048.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_7207048
loop_
_publ_author_name
'Zhuang, Gui-lin'
'Chen, Wen-xian'
'Zeng, Gan-ning'
'Wang, Jian-guo'
'Chen, Wu-lin'
_publ_section_title
;
 Position of substituent dependent dimensionality in Ln--Cu heterometallic
 coordination polymers
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              679
_journal_paper_doi               10.1039/c1ce05864a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C20 H48 Cu N4 O26 Pr2'
_chemical_formula_weight         1105.98
_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                82.88(3)
_cell_angle_beta                 85.24(3)
_cell_angle_gamma                76.75(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9645(14)
_cell_length_b                   9.7081(19)
_cell_length_c                   14.259(3)
_cell_measurement_temperature    298(2)
_cell_volume                     929.7(4)
_computing_cell_refinement       R-AXIS-SPIDER
_computing_data_collection       R-AXIS-SPIDER
_computing_data_reduction        R-AXIS-SPIDER
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-CS Imaging Plate'
_diffrn_measurement_method       ω
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8093
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.244
_exptl_absorpt_correction_T_max  0.8546
_exptl_absorpt_correction_T_min  0.7374
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             551
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0297
_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)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3211
_reflns_number_total             3640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05864a.txt
_cod_data_source_block           complex5
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        929.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207048
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
Pr1 Pr 0.28469(4) 0.90118(2) 0.596311(16) 0.01559(9) Uani 1 1 d .
Cu1 Cu 0.5000 1.0000 1.0000 0.0259(2) Uani 1 2 d S
O3W O 0.3345(5) 0.8175(3) 0.4289(2) 0.0226(7) Uani 1 1 d .
O5 O 0.3575(5) 1.1079(3) 0.4692(2) 0.0208(7) Uani 1 1 d .
N2 N 0.3995(6) 1.3065(4) 0.3228(3) 0.0194(8) Uani 1 1 d .
O4 O 0.4575(5) 1.0194(3) 0.6991(2) 0.0244(7) Uani 1 1 d .
O6 O 0.0547(5) 1.1041(3) 0.4394(2) 0.0247(7) Uani 1 1 d .
O2 O 0.3243(6) 1.1688(4) 1.0429(2) 0.0362(9) Uani 1 1 d .
O2W O 0.1408(6) 0.8487(4) 0.7632(2) 0.0296(8) Uani 1 1 d .
O3 O 0.3375(6) 1.0113(4) 0.8489(2) 0.0323(8) Uani 1 1 d .
O7 O 0.7288(5) 1.3501(3) 0.3911(3) 0.0275(8) Uani 1 1 d .
C6 C 0.2080(6) 1.1508(4) 0.4198(3) 0.0170(9) Uani 1 1 d .
O1W O 0.0503(5) 1.1252(3) 0.6453(3) 0.0304(8) Uani 1 1 d .
O8 O 0.5952(6) 1.5811(3) 0.3922(3) 0.0343(9) Uani 1 1 d .
N1 N 0.6175(6) 1.1379(4) 0.9051(3) 0.0246(9) Uani 1 1 d .
C10 C 0.5835(7) 1.4542(5) 0.3885(3) 0.0223(10) Uani 1 1 d .
C9 C 0.3826(7) 1.4232(5) 0.3826(4) 0.0250(10) Uani 1 1 d .
H9A H 0.3297 1.3962 0.4455 0.030 Uiso 1 1 calc R
H9B H 0.2928 1.5079 0.3555 0.030 Uiso 1 1 calc R
C5 C 0.4592(7) 1.0372(5) 0.7849(3) 0.0228(10) Uani 1 1 d .
C7 C 0.2166(7) 1.2546(5) 0.3337(3) 0.0219(10) Uani 1 1 d .
H7A H 0.2050 1.2094 0.2781 0.026 Uiso 1 1 calc R
H7B H 0.1050 1.3350 0.3374 0.026 Uiso 1 1 calc R
C1 C 0.3385(9) 1.2855(6) 0.9943(4) 0.0331(12) Uani 1 1 d .
O1 O 0.2447(7) 1.4041(4) 1.0128(3) 0.0494(11) Uani 1 1 d .
C8 C 0.4349(8) 1.3608(6) 0.2230(3) 0.0302(12) Uani 1 1 d .
H8A H 0.4461 1.2857 0.1837 0.045 Uiso 1 1 calc R
H8B H 0.5551 1.3946 0.2162 0.045 Uiso 1 1 calc R
H8C H 0.3266 1.4375 0.2043 0.045 Uiso 1 1 calc R
C4 C 0.6367(8) 1.0912(5) 0.8095(3) 0.0261(11) Uani 1 1 d .
H4A H 0.7545 1.0158 0.8046 0.031 Uiso 1 1 calc R
H4B H 0.6539 1.1703 0.7633 0.031 Uiso 1 1 calc R
C2 C 0.4746(9) 1.2771(5) 0.9062(4) 0.0346(13) Uani 1 1 d .
H2A H 0.3960 1.2930 0.8512 0.042 Uiso 1 1 calc R
H2B H 0.5468 1.3522 0.9017 0.042 Uiso 1 1 calc R
C3 C 0.8128(9) 1.1480(7) 0.9336(4) 0.0432(15) Uani 1 1 d .
H3A H 0.8660 1.2133 0.8883 0.065 Uiso 1 1 calc R
H3B H 0.9006 1.0558 0.9360 0.065 Uiso 1 1 calc R
H3C H 0.7985 1.1816 0.9949 0.065 Uiso 1 1 calc R
O5W O -0.0786(7) 1.4074(5) 1.1378(3) 0.0505(12) Uani 1 1 d .
O4W O 0.9077(8) 1.6355(5) 0.2718(3) 0.0562(13) 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'
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'
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
O7 Pr1 O6 73.67(11) 2_676 2_576
O7 Pr1 O4 127.89(11) 2_676 .
O6 Pr1 O4 139.55(12) 2_576 .
O7 Pr1 O1W 134.52(12) 2_676 .
O6 Pr1 O1W 71.20(11) 2_576 .
O4 Pr1 O1W 70.77(12) . .
O7 Pr1 O2W 75.37(12) 2_676 .
O6 Pr1 O2W 80.24(11) 2_576 .
O4 Pr1 O2W 74.91(11) . .
O1W Pr1 O2W 71.03(12) . .
O7 Pr1 O5 101.48(11) 2_676 2_676
O6 Pr1 O5 146.47(11) 2_576 2_676
O4 Pr1 O5 69.82(11) . 2_676
O1W Pr1 O5 123.71(11) . 2_676
O2W Pr1 O5 131.58(11) . 2_676
O7 Pr1 O3W 70.89(11) 2_676 .
O6 Pr1 O3W 77.43(11) 2_576 .
O4 Pr1 O3W 138.29(10) . .
O1W Pr1 O3W 126.37(11) . .
O2W Pr1 O3W 143.54(10) . .
O5 Pr1 O3W 69.84(10) 2_676 .
O7 Pr1 O5 140.39(11) 2_676 .
O6 Pr1 O5 101.07(10) 2_576 .
O4 Pr1 O5 81.91(10) . .
O1W Pr1 O5 75.02(11) . .
O2W Pr1 O5 143.59(11) . .
O5 Pr1 O5 61.08(12) 2_676 .
O3W Pr1 O5 69.69(10) . .
O7 Pr1 N2 61.02(11) 2_676 2_676
O6 Pr1 N2 133.38(10) 2_576 2_676
O4 Pr1 N2 71.71(11) . 2_676
O1W Pr1 N2 136.38(11) . 2_676
O2W Pr1 N2 78.45(12) . 2_676
O5 Pr1 N2 59.76(10) 2_676 2_676
O3W Pr1 N2 96.60(11) . 2_676
O5 Pr1 N2 120.34(10) . 2_676
O2 Cu1 O2 180.00(19) . 2_677
O2 Cu1 N1 94.37(16) . 2_677
O2 Cu1 N1 85.63(16) 2_677 2_677
O2 Cu1 N1 85.63(16) . .
O2 Cu1 N1 94.37(16) 2_677 .
N1 Cu1 N1 180.000(1) 2_677 .
C6 O5 Pr1 124.0(3) . 2_676
C6 O5 Pr1 107.6(2) . .
Pr1 O5 Pr1 118.92(12) 2_676 .
C7 N2 C8 109.7(4) . .
C7 N2 C9 109.7(4) . .
C8 N2 C9 108.9(4) . .
C7 N2 Pr1 110.9(2) . 2_676
C8 N2 Pr1 115.7(3) . 2_676
C9 N2 Pr1 101.6(3) . 2_676
C5 O4 Pr1 139.3(3) . .
C6 O6 Pr1 150.1(3) . 2_576
C1 O2 Cu1 115.2(3) . .
C10 O7 Pr1 126.2(3) . 2_676
O6 C6 O5 121.4(4) . .
O6 C6 C7 118.8(4) . .
O5 C6 C7 119.7(4) . .
C4 N1 C3 109.9(4) . .
C4 N1 C2 109.7(4) . .
C3 N1 C2 110.8(4) . .
C4 N1 Cu1 110.3(3) . .
C3 N1 Cu1 110.5(3) . .
C2 N1 Cu1 105.5(3) . .
O7 C10 O8 124.2(5) . .
O7 C10 C9 117.2(4) . .
O8 C10 C9 118.6(4) . .
N2 C9 C10 109.5(4) . .
O3 C5 O4 126.5(4) . .
O3 C5 C4 118.9(4) . .
O4 C5 C4 114.5(4) . .
N2 C7 C6 112.8(4) . .
O1 C1 O2 124.5(5) . .
O1 C1 C2 118.1(5) . .
O2 C1 C2 117.3(5) . .
N1 C4 C5 113.7(4) . .
N1 C2 C1 112.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O7 2.446(3) 2_676
Pr1 O6 2.472(3) 2_576
Pr1 O4 2.501(3) .
Pr1 O1W 2.538(4) .
Pr1 O2W 2.542(3) .
Pr1 O5 2.574(3) 2_676
Pr1 O3W 2.587(3) .
Pr1 O5 2.643(3) .
Pr1 N2 2.836(4) 2_676
Cu1 O2 1.940(4) .
Cu1 O2 1.940(4) 2_677
Cu1 N1 2.041(4) 2_677
Cu1 N1 2.041(4) .
O5 C6 1.266(5) .
O5 Pr1 2.574(3) 2_676
N2 C7 1.463(5) .
N2 C8 1.476(6) .
N2 C9 1.478(6) .
N2 Pr1 2.836(4) 2_676
O4 C5 1.257(6) .
O6 C6 1.250(5) .
O6 Pr1 2.472(3) 2_576
O2 C1 1.273(6) .
O3 C5 1.235(6) .
O7 C10 1.255(6) .
O7 Pr1 2.446(3) 2_676
C6 C7 1.496(6) .
O8 C10 1.261(5) .
N1 C4 1.476(6) .
N1 C3 1.479(7) .
N1 C2 1.484(7) .
C10 C9 1.508(6) .
C5 C4 1.530(6) .
C1 O1 1.234(7) .
C1 C2 1.508(7) .
