#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207046.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_7207046
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            'C30 H48 Cu3 N6 Nd2 O27'
_chemical_formula_weight         1403.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   13.6319(19)
_cell_length_b                   13.6319(19)
_cell_length_c                   7.3817(15)
_cell_measurement_temperature    298(2)
_cell_volume                     1188.0(3)
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11231
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_T_max  0.4696
_exptl_absorpt_correction_T_min  0.4146
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             693
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+1.8774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                1667
_reflns_number_total             1737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05864a.txt
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_sg_symbol_H-M      P-3
_cod_database_code               7207046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Nd1 Nd 0.6667 0.3333 0.66008(2) 0.02653(5) Uani 1 3 d S
Cu1 Cu 0.5000 0.0000 1.0000 0.03364(10) Uani 1 2 d S
O1 O 0.80034(19) 0.24473(19) 0.7572(3) 0.0611(7) Uani 1 1 d .
O2 O 0.63414(15) 0.18181(15) 0.8789(3) 0.0484(5) Uani 1 1 d .
O3 O 0.48572(16) 0.07865(17) 1.2127(3) 0.0489(5) Uani 1 1 d .
O4 O 0.5804(2) 0.1811(2) 1.4504(3) 0.0674(7) Uani 1 1 d .
N1 N 0.64974(17) 0.03706(16) 1.1060(3) 0.0370(5) Uani 1 1 d .
H1A H 0.6457 -0.0291 1.1398 0.044 Uiso 1 1 calc R
C1 C 0.7243(2) 0.1795(2) 0.8617(4) 0.0437(7) Uani 1 1 d .
C2 C 0.7383(2) 0.0902(3) 0.9647(5) 0.0603(8) Uani 1 1 d .
H2A H 0.7956 0.1448 1.0479 0.072 Uiso 1 1 calc R
C3 C 0.6706(3) 0.1066(3) 1.2700(5) 0.0601(8) Uani 1 1 d .
H3A H 0.7305 0.1822 1.2334 0.072 Uiso 1 1 calc R
C4 C 0.5715(2) 0.1230(2) 1.3157(3) 0.0432(7) Uani 1 1 d .
C5 C 0.7247(6) 0.0724(6) 1.4105(8) 0.0707(18) Uani 0.50 1 d P
H5A H 0.7856 0.0661 1.3576 0.106 Uiso 0.50 1 calc PR
H5C H 0.6697 0.0006 1.4603 0.106 Uiso 0.50 1 calc PR
H5D H 0.7538 0.1283 1.5049 0.106 Uiso 0.50 1 calc PR
C6 C 0.7946(9) 0.0531(9) 0.916(2) 0.205(5) Uani 0.50 1 d P
H6A H 0.7903 -0.0015 1.0026 0.307 Uiso 0.50 1 calc PR
H6B H 0.8717 0.1132 0.9054 0.307 Uiso 0.50 1 calc PR
H6C H 0.7682 0.0172 0.8005 0.307 Uiso 0.50 1 calc PR
O1W O 0.710(4) -0.094(3) 1.539(5) 0.99(4) Uani 0.50 1 d P
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'
Nd Nd -0.1943 3.0179 '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
O4 Nd1 O4 82.14(9) 2_654 1_554
O4 Nd1 O4 82.14(9) 2_654 3_664
O4 Nd1 O4 82.14(9) 1_554 3_664
O4 Nd1 O2 119.85(8) 2_654 .
O4 Nd1 O2 83.85(8) 1_554 .
O4 Nd1 O2 151.89(9) 3_664 .
O4 Nd1 O2 83.85(8) 2_654 2_655
O4 Nd1 O2 151.89(9) 1_554 2_655
O4 Nd1 O2 119.85(8) 3_664 2_655
O2 Nd1 O2 82.20(8) . 2_655
O4 Nd1 O2 151.89(9) 2_654 3_665
O4 Nd1 O2 119.85(8) 1_554 3_665
O4 Nd1 O2 83.85(8) 3_664 3_665
O2 Nd1 O2 82.20(8) . 3_665
O2 Nd1 O2 82.20(8) 2_655 3_665
O4 Nd1 O1 71.90(8) 2_654 .
O4 Nd1 O1 86.19(9) 1_554 .
O4 Nd1 O1 152.76(8) 3_664 .
O2 Nd1 O1 48.97(6) . .
O2 Nd1 O1 66.28(7) 2_655 .
O2 Nd1 O1 123.18(7) 3_665 .
O4 Nd1 O1 152.76(8) 2_654 3_665
O4 Nd1 O1 71.90(8) 1_554 3_665
O4 Nd1 O1 86.19(9) 3_664 3_665
O2 Nd1 O1 66.28(7) . 3_665
O2 Nd1 O1 123.18(7) 2_655 3_665
O2 Nd1 O1 48.97(7) 3_665 3_665
O1 Nd1 O1 113.40(4) . 3_665
O4 Nd1 O1 86.19(9) 2_654 2_655
O4 Nd1 O1 152.76(8) 1_554 2_655
O4 Nd1 O1 71.90(8) 3_664 2_655
O2 Nd1 O1 123.18(7) . 2_655
O2 Nd1 O1 48.97(6) 2_655 2_655
O2 Nd1 O1 66.28(7) 3_665 2_655
O1 Nd1 O1 113.40(4) . 2_655
O1 Nd1 O1 113.40(4) 3_665 2_655
O4 Nd1 C1 95.96(8) 2_654 .
O4 Nd1 C1 84.29(9) 1_554 .
O4 Nd1 C1 166.43(8) 3_664 .
O2 Nd1 C1 24.37(7) . .
O2 Nd1 C1 73.06(7) 2_655 .
O2 Nd1 C1 103.09(7) 3_665 .
O1 Nd1 C1 24.60(7) . .
O1 Nd1 C1 89.67(7) 3_665 .
O1 Nd1 C1 121.50(7) 2_655 .
O4 Nd1 C1 84.29(9) 2_654 2_655
O4 Nd1 C1 166.43(8) 1_554 2_655
O4 Nd1 C1 95.96(8) 3_664 2_655
O2 Nd1 C1 103.09(7) . 2_655
O2 Nd1 C1 24.37(7) 2_655 2_655
O2 Nd1 C1 73.06(7) 3_665 2_655
O1 Nd1 C1 89.67(7) . 2_655
O1 Nd1 C1 121.50(7) 3_665 2_655
O1 Nd1 C1 24.60(7) 2_655 2_655
C1 Nd1 C1 97.22(8) . 2_655
O4 Nd1 C1 166.43(8) 2_654 3_665
O4 Nd1 C1 95.96(8) 1_554 3_665
O4 Nd1 C1 84.29(9) 3_664 3_665
O2 Nd1 C1 73.06(7) . 3_665
O2 Nd1 C1 103.09(7) 2_655 3_665
O2 Nd1 C1 24.37(7) 3_665 3_665
O1 Nd1 C1 121.50(7) . 3_665
O1 Nd1 C1 24.60(7) 3_665 3_665
O1 Nd1 C1 89.67(7) 2_655 3_665
C1 Nd1 C1 97.22(8) . 3_665
C1 Nd1 C1 97.22(8) 2_655 3_665
O3 Cu1 O3 180.0 4_657 .
O3 Cu1 N1 94.78(9) 4_657 .
O3 Cu1 N1 85.22(9) . .
O3 Cu1 N1 85.22(9) 4_657 4_657
O3 Cu1 N1 94.78(9) . 4_657
N1 Cu1 N1 180.0 . 4_657
O3 Cu1 O2 88.07(8) 4_657 4_657
O3 Cu1 O2 91.93(8) . 4_657
N1 Cu1 O2 105.64(8) . 4_657
N1 Cu1 O2 74.36(8) 4_657 4_657
O3 Cu1 O2 91.93(8) 4_657 .
O3 Cu1 O2 88.07(8) . .
N1 Cu1 O2 74.36(8) . .
N1 Cu1 O2 105.64(8) 4_657 .
O2 Cu1 O2 180.00(8) 4_657 .
C1 O1 Nd1 88.7(2) . .
C1 O2 Cu1 105.26(16) . .
C1 O2 Nd1 100.69(16) . .
Cu1 O2 Nd1 146.04(9) . .
C4 O3 Cu1 114.9(2) . .
C4 O4 Nd1 158.2(2) . 1_556
C3 N1 C2 114.5(2) . .
C3 N1 Cu1 109.15(19) . .
C2 N1 Cu1 109.11(18) . .
O1 C1 O2 121.7(3) . .
O1 C1 C2 119.2(3) . .
O2 C1 C2 119.0(2) . .
O1 C1 Nd1 66.75(18) . .
O2 C1 Nd1 54.94(14) . .
C2 C1 Nd1 172.99(18) . .
C6 C2 N1 123.8(7) . .
C6 C2 C1 124.4(7) . .
N1 C2 C1 110.1(3) . .
N1 C3 C5 109.9(4) . .
N1 C3 C4 112.2(2) . .
C5 C3 C4 120.9(4) . .
O4 C4 O3 124.0(3) . .
O4 C4 C3 117.6(3) . .
O3 C4 C3 118.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.376(2) 2_654
Nd1 O4 2.376(2) 1_554
Nd1 O4 2.376(2) 3_664
Nd1 O2 2.481(2) .
Nd1 O2 2.481(2) 2_655
Nd1 O2 2.481(2) 3_665
Nd1 O1 2.738(3) .
Nd1 O1 2.738(3) 3_665
Nd1 O1 2.738(3) 2_655
Nd1 C1 2.979(3) .
Nd1 C1 2.979(3) 2_655
Nd1 C1 2.979(3) 3_665
Cu1 O3 1.965(2) 4_657
Cu1 O3 1.965(2) .
Cu1 N1 2.001(2) .
Cu1 N1 2.001(2) 4_657
Cu1 O2 2.3986(18) 4_657
Cu1 O2 2.3986(18) .
O1 C1 1.240(3) .
O2 C1 1.251(4) .
O3 C4 1.267(3) .
O4 C4 1.238(3) .
O4 Nd1 2.376(2) 1_556
N1 C3 1.475(4) .
N1 C2 1.482(4) .
C1 C2 1.527(5) .
C2 C6 1.166(13) .
C3 C5 1.476(8) .
C3 C4 1.515(5) .
