#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214672.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_7214672
loop_
_publ_author_name
'Peng, Guo'
'Liu, Zhihui'
'Ma, Li'
'Liang, Li'
'Zhang, Limin'
'Kostakis, George. E'
'Deng, Hong'
_publ_section_title
;
 A series of 3d--4f heterometallic coordination polymers constructed from
 size-tunable copper halide clusters and lanthanide-organic motifs
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5974
_journal_paper_doi               10.1039/c2ce25214g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C13 H12 Br2 Cu2 Gd N2 O8, 2(H2 O)'
_chemical_formula_sum            'C13 H16 Br2 Cu2 Gd N2 O10'
_chemical_formula_weight         804.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9176(8)
_cell_length_b                   32.983(3)
_cell_length_c                   12.9111(9)
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.23
_cell_volume                     4223.4(6)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40482
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    8.938
_exptl_absorpt_correction_T_max  0.2961
_exptl_absorpt_correction_T_min  0.1887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.191
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0114P)²+73.8981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                3156
_reflns_number_total             5190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25214g.txt
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     -P2n2ab
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7214672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Br1 Br 0.11809(17) 0.27892(4) 0.11395(11) 0.0706(4) Uani 1 1 d .
Br2 Br -0.16662(18) 0.19658(5) 0.13277(12) 0.0785(5) Uani 1 1 d .
C1 C -0.2422(10) -0.0787(3) 0.1836(7) 0.034(2) Uani 1 1 d .
C2 C -0.1957(9) -0.1205(3) 0.1569(7) 0.027(2) Uani 1 1 d .
C3 C -0.0640(10) -0.1293(3) 0.1299(8) 0.040(3) Uani 1 1 d .
H3 H -0.0012 -0.1085 0.1234 0.048 Uiso 1 1 calc R
C4 C -0.0265(12) -0.1684(4) 0.1127(9) 0.053(3) Uani 1 1 d .
H4 H 0.0620 -0.1746 0.0951 0.063 Uiso 1 1 calc R
C5 C -0.1211(14) -0.1987(3) 0.1217(9) 0.054(3) Uani 1 1 d .
H5 H -0.0952 -0.2254 0.1094 0.065 Uiso 1 1 calc R
C6 C -0.2849(11) -0.1526(3) 0.1626(8) 0.040(3) Uani 1 1 d .
H6 H -0.3746 -0.1469 0.1778 0.048 Uiso 1 1 calc R
C7 C 0.2621(11) 0.0573(3) 0.1809(7) 0.033(2) Uani 1 1 d .
C8 C 0.2950(10) 0.0997(3) 0.1490(7) 0.032(2) Uani 1 1 d .
C9 C 0.4252(11) 0.1124(4) 0.1267(10) 0.051(3) Uani 1 1 d .
H9 H 0.4963 0.0940 0.1293 0.061 Uiso 1 1 calc R
C10 C 0.4485(13) 0.1519(4) 0.1011(11) 0.067(4) Uani 1 1 d .
H10 H 0.5349 0.1609 0.0847 0.080 Uiso 1 1 calc R
C11 C 0.3417(14) 0.1781(4) 0.1001(10) 0.059(3) Uani 1 1 d .
H11 H 0.3583 0.2051 0.0843 0.071 Uiso 1 1 calc R
C12 C 0.1943(11) 0.1281(3) 0.1422(8) 0.039(3) Uani 1 1 d .
H12 H 0.1062 0.1196 0.1536 0.047 Uiso 1 1 calc R
C13 C -0.0626(9) -0.0144(3) 0.5009(7) 0.027(2) Uani 1 1 d .
Cu1 Cu -0.3826(2) -0.23468(6) 0.18562(19) 0.0960(7) Uani 1 1 d .
Cu2 Cu 0.0701(2) 0.20735(6) 0.14905(17) 0.0899(7) Uani 1 1 d .
Gd1 Gd 0.0000 -0.003509(19) 0.2500 0.02580(16) Uani 1 2 d S
Gd2 Gd 0.5000 -0.01792(2) 0.2500 0.03120(17) Uani 1 2 d S
N1 N -0.2501(11) -0.1910(3) 0.1477(8) 0.055(3) Uani 1 1 d .
N2 N 0.2147(10) 0.1671(3) 0.1203(7) 0.046(2) Uani 1 1 d .
O1 O -0.1567(7) -0.0518(2) 0.2026(5) 0.0401(17) Uani 1 1 d .
O2 O -0.3684(7) -0.0725(2) 0.1868(5) 0.0415(18) Uani 1 1 d .
O3 O 0.1419(7) 0.0498(2) 0.2007(6) 0.0406(18) Uani 1 1 d .
O4 O 0.3564(8) 0.0324(2) 0.1874(7) 0.054(2) Uani 1 1 d .
O5 O -0.1062(6) -0.0262(2) 0.4150(5) 0.0323(15) Uani 1 1 d .
O6 O -0.1094(6) -0.0229(2) 0.5893(5) 0.0341(16) Uani 1 1 d .
O1W O 0.6965(14) 0.8760(3) 0.4214(11) 0.124(5) Uani 1 1 d .
O2W O 0.797(2) 0.8951(4) 0.5857(15) 0.207(9) Uani 1 1 d .
O3W O 0.3866(7) 0.0101(3) 0.4037(6) 0.055(2) Uani 1 1 d .
O4W O 0.6223(7) -0.0470(2) 0.4007(5) 0.0393(17) 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
Cu2 Br1 Cu1 65.54(7) . 8_565
Cu2 Br1 Cu1 69.68(7) . 6_666
Cu1 Br1 Cu1 67.07(9) 8_565 6_666
Cu2 Br2 Cu1 68.68(8) . 8_565
O1 C1 O2 123.3(10) . .
O1 C1 C2 119.3(9) . .
O2 C1 C2 117.4(9) . .
C6 C2 C3 117.3(9) . .
C6 C2 C1 119.8(9) . .
C3 C2 C1 122.9(9) . .
C4 C3 C2 119.8(10) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 119.3(11) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 122.1(11) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
N1 C6 C2 123.9(10) . .
N1 C6 H6 118.1 . .
C2 C6 H6 118.1 . .
O3 C7 O4 125.1(9) . .
O3 C7 C8 116.8(9) . .
O4 C7 C8 118.0(9) . .
C12 C8 C9 117.3(10) . .
C12 C8 C7 119.9(9) . .
C9 C8 C7 122.8(10) . .
C10 C9 C8 119.7(11) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C11 C10 C9 118.2(12) . .
C11 C10 H10 120.9 . .
C9 C10 H10 120.9 . .
N2 C11 C10 124.0(11) . .
N2 C11 H11 118.0 . .
C10 C11 H11 118.0 . .
N2 C12 C8 124.2(10) . .
N2 C12 H12 117.9 . .
C8 C12 H12 117.9 . .
O5 C13 O6 127.2(8) . .
O5 C13 C13 116.7(10) . 5_556
O6 C13 C13 116.1(9) . 5_556
N1 Cu1 Br2 118.1(3) . 8
N1 Cu1 Br1 112.6(3) . 8
Br2 Cu1 Br1 104.31(9) 8 8
N1 Cu1 Br1 96.7(3) . 6_556
Br2 Cu1 Br1 115.96(10) 8 6_556
Br1 Cu1 Br1 109.24(9) 8 6_556
N1 Cu1 Cu2 155.8(3) . 8
Br2 Cu1 Cu2 55.07(7) 8 8
Br1 Cu1 Cu2 55.42(7) 8 8
Br1 Cu1 Cu2 107.10(9) 6_556 8
N1 Cu1 Cu1 132.3(3) . 3_455
Br2 Cu1 Cu1 109.16(7) 8 3_455
Br1 Cu1 Cu1 57.71(9) 8 3_455
Br1 Cu1 Cu1 55.22(9) 6_556 3_455
Cu2 Cu1 Cu1 62.77(8) 8 3_455
N1 Cu1 Cu2 139.2(3) . 6_556
Br2 Cu1 Cu2 67.82(7) 8 6_556
Br1 Cu1 Cu2 103.56(9) 8 6_556
Br1 Cu1 Cu2 52.31(7) 6_556 6_556
Cu2 Cu1 Cu2 63.41(9) 8 6_556
Cu1 Cu1 Cu2 56.04(7) 3_455 6_556
N2 Cu2 Br2 126.5(3) . .
N2 Cu2 Br1 117.9(3) . .
Br2 Cu2 Br1 108.57(9) . .
N2 Cu2 Cu1 176.9(3) . 8_565
Br2 Cu2 Cu1 56.25(7) . 8_565
Br1 Cu2 Cu1 59.04(7) . 8_565
N2 Cu2 Cu1 117.4(3) . 6_666
Br2 Cu2 Cu1 108.79(9) . 6_666
Br1 Cu2 Cu1 58.01(7) . 6_666
Cu1 Cu2 Cu1 61.18(10) 8_565 6_666
N2 Cu2 Cu2 120.3(3) . 3
Br2 Cu2 Cu2 67.31(9) . 3
Br1 Cu2 Cu2 104.75(6) . 3
Cu1 Cu2 Cu2 61.51(8) 8_565 3
Cu1 Cu2 Cu2 55.07(7) 6_666 3
O1 Gd1 O1 92.6(4) . 3
O1 Gd1 O3 148.4(3) . .
O1 Gd1 O3 100.7(2) 3 .
O1 Gd1 O3 100.7(2) . 3
O1 Gd1 O3 148.4(3) 3 3
O3 Gd1 O3 82.6(3) . 3
O1 Gd1 O5 74.6(2) . .
O1 Gd1 O5 81.4(2) 3 .
O3 Gd1 O5 135.5(2) . .
O3 Gd1 O5 74.9(2) 3 .
O1 Gd1 O5 81.4(2) . 3
O1 Gd1 O5 74.6(2) 3 3
O3 Gd1 O5 74.9(2) . 3
O3 Gd1 O5 135.5(2) 3 3
O5 Gd1 O5 145.0(3) . 3
O1 Gd1 O6 138.9(2) . 5_556
O1 Gd1 O6 74.2(2) 3 5_556
O3 Gd1 O6 72.7(2) . 5_556
O3 Gd1 O6 76.9(2) 3 5_556
O5 Gd1 O6 65.1(2) . 5_556
O5 Gd1 O6 129.1(2) 3 5_556
O1 Gd1 O6 74.2(2) . 7
O1 Gd1 O6 138.9(2) 3 7
O3 Gd1 O6 76.9(2) . 7
O3 Gd1 O6 72.7(2) 3 7
O5 Gd1 O6 129.1(2) . 7
O5 Gd1 O6 65.1(2) 3 7
O6 Gd1 O6 139.2(3) 5_556 7
O4 Gd2 O4 89.2(4) . 3_655
O4 Gd2 O2 108.9(3) . 3
O4 Gd2 O2 139.3(3) 3_655 3
O4 Gd2 O2 139.3(3) . 1_655
O4 Gd2 O2 108.9(3) 3_655 1_655
O2 Gd2 O2 81.1(4) 3 1_655
O4 Gd2 O3W 74.5(3) . 3_655
O4 Gd2 O3W 74.5(3) 3_655 3_655
O2 Gd2 O3W 144.6(3) 3 3_655
O2 Gd2 O3W 75.9(3) 1_655 3_655
O4 Gd2 O3W 74.5(3) . .
O4 Gd2 O3W 74.5(3) 3_655 .
O2 Gd2 O3W 75.9(3) 3 .
O2 Gd2 O3W 144.6(3) 1_655 .
O3W Gd2 O3W 135.9(4) 3_655 .
O4 Gd2 O4W 147.5(3) . .
O4 Gd2 O4W 72.9(3) 3_655 .
O2 Gd2 O4W 72.9(2) 3 .
O2 Gd2 O4W 73.0(2) 1_655 .
O3W Gd2 O4W 123.6(2) 3_655 .
O3W Gd2 O4W 74.7(3) . .
O4 Gd2 O4W 72.9(3) . 3_655
O4 Gd2 O4W 147.5(3) 3_655 3_655
O2 Gd2 O4W 73.0(2) 3 3_655
O2 Gd2 O4W 72.9(2) 1_655 3_655
O3W Gd2 O4W 74.7(3) 3_655 3_655
O3W Gd2 O4W 123.6(2) . 3_655
O4W Gd2 O4W 134.6(3) . 3_655
C6 N1 C5 117.6(10) . .
C6 N1 Cu1 118.6(8) . .
C5 N1 Cu1 123.1(8) . .
C12 N2 C11 116.4(10) . .
C12 N2 Cu2 119.6(8) . .
C11 N2 Cu2 122.4(8) . .
C1 O1 Gd1 175.9(7) . .
C1 O2 Gd2 132.6(7) . 1_455
C7 O3 Gd1 141.3(7) . .
C7 O4 Gd2 161.8(7) . .
C13 O5 Gd1 121.2(6) . .
C13 O6 Gd1 120.9(6) . 5_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu2 2.450(2) .
Br1 Cu1 2.552(3) 8_565
Br1 Cu1 2.626(3) 6_666
Br2 Cu2 2.384(3) .
Br2 Cu1 2.418(3) 8_565
C1 O1 1.250(12) .
C1 O2 1.269(12) .
C1 C2 1.495(14) .
C2 C6 1.381(13) .
C2 C3 1.383(13) .
C3 C4 1.361(15) .
C3 H3 0.9300 .
C4 C5 1.375(17) .
C4 H4 0.9300 .
C5 N1 1.347(15) .
C5 H5 0.9300 .
C6 N1 1.326(13) .
C6 H6 0.9300 .
C7 O3 1.243(11) .
C7 O4 1.246(12) .
C7 C8 1.496(13) .
C8 C12 1.373(14) .
C8 C9 1.387(14) .
C9 C10 1.366(16) .
C9 H9 0.9300 .
C10 C11 1.366(17) .
C10 H10 0.9300 .
C11 N2 1.335(15) .
C11 H11 0.9300 .
C12 N2 1.332(12) .
C12 H12 0.9300 .
C13 O5 1.252(10) .
C13 O6 1.263(10) .
C13 C13 1.565(18) 5_556
Cu1 N1 2.011(10) .
Cu1 Br2 2.418(3) 8
Cu1 Br1 2.552(3) 8
Cu1 Br1 2.626(3) 6_556
Cu1 Cu2 2.709(3) 8
Cu1 Cu1 2.861(5) 3_455
Cu1 Cu2 2.904(3) 6_556
Cu2 N2 1.989(9) .
Cu2 Cu1 2.709(3) 8_565
Cu2 Cu1 2.904(3) 6_666
Cu2 Cu2 2.955(4) 3
Gd1 O1 2.309(7) .
Gd1 O1 2.309(7) 3
Gd1 O3 2.341(6) .
Gd1 O3 2.341(6) 3
Gd1 O5 2.492(6) .
Gd1 O5 2.492(6) 3
Gd1 O6 2.498(6) 5_556
Gd1 O6 2.498(6) 7
Gd2 O4 2.332(7) .
Gd2 O4 2.332(7) 3_655
Gd2 O2 2.368(7) 3
Gd2 O2 2.368(7) 1_655
Gd2 O3W 2.461(7) 3_655
Gd2 O3W 2.461(7) .
Gd2 O4W 2.485(7) .
Gd2 O4W 2.485(7) 3_655
O2 Gd2 2.368(7) 1_455
O6 Gd1 2.498(6) 5_556
