#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320169.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_4320169
loop_
_publ_author_name
'Yucang Liang'
'Maochun Hong'
'Weiping Su'
'Rong Cao'
'Wenjian Zhang'
_publ_section_title
;
 Preparations, Structures, and Magnetic Properties of a Series of Novel
 Copper(II)-Lanthanide(III) Coordination Polymers via Hydrothermal
 Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4574
_journal_page_last               4582
_journal_paper_doi               10.1021/ic0100929
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H56 Cu2 Gd4 N8 O48'
_chemical_formula_weight         2365.17
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.260(2)
_cell_length_b                   25.543(5)
_cell_length_c                   7.7815(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.59
_cell_volume                     1825.4(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7299
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    4.271
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.233
_refine_diff_density_min         -2.223
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0574P)²+1.6047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0911
_refine_ls_wR_factor_obs         0.0882
_reflns_number_observed          2853
_reflns_number_total             3179
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100929_4.cif
_cod_data_source_block           lyc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+1.6047P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+1.6047P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1825.3(6)
_cod_database_code               4320169
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Gd Gd 0.51225(2) 0.650600(9) 0.58723(3) 0.01299(12) Uani 1 d . .
Cu Cu 1.0000 0.5000 1.5000 0.0280(3) Uani 1 d S .
O1 O 0.4902(4) 0.70646(14) 0.3348(5) 0.0203(8) Uani 1 d . .
O2 O 0.5903(4) 0.76566(15) 0.1779(5) 0.0286(9) Uani 1 d . .
O3 O 1.2632(4) 0.6566(2) 0.4924(5) 0.0255(9) Uani 1 d . .
O4 O 1.1416(4) 0.58883(15) 0.5888(5) 0.0292(9) Uani 1 d . .
O5 O 1.1914(4) 0.4834(2) 1.4367(5) 0.0292(9) Uani 1 d . .
O6 O 1.3423(4) 0.50838(15) 1.2478(5) 0.0280(9) Uani 1 d . .
O7 O 0.7044(4) 0.6233(2) 0.7994(5) 0.0239(8) Uani 1 d . .
O8 O 0.6142(5) 0.6171(2) 1.0518(5) 0.0399(12) Uani 1 d . .
O9 O 0.3972(5) 0.6639(2) 0.8480(5) 0.0356(10) Uani 1 d . .
O10 O 0.4368(4) 0.5654(2) 0.6722(6) 0.0314(9) Uani 1 d . .
O11 O 0.5215(4) 0.59157(15) 0.3494(5) 0.0280(9) Uani 1 d . .
N1 N 0.7494(4) 0.6665(2) 0.4548(5) 0.0133(8) Uani 1 d . .
N2 N 0.9698(5) 0.5334(2) 1.2699(6) 0.0223(10) Uani 1 d . .
C11 C 0.5965(6) 0.7280(2) 0.2796(7) 0.0182(11) Uani 1 d . .
C12 C 0.7459(5) 0.7049(2) 0.3372(7) 0.0173(11) Uani 1 d . .
C13 C 0.8698(6) 0.7228(2) 0.2709(8) 0.0295(13) Uani 1 d . .
C14 C 1.0024(6) 0.6991(2) 0.3269(8) 0.0288(13) Uani 1 d . .
C15 C 1.0068(6) 0.6590(2) 0.4474(7) 0.0188(11) Uani 1 d . .
C16 C 0.8779(6) 0.6437(2) 0.5069(7) 0.0153(11) Uani 1 d . .
C17 C 1.1478(6) 0.6320(2) 0.5161(7) 0.0202(11) Uani 1 d . .
C21 C 1.2227(6) 0.5073(2) 1.3024(7) 0.0232(12) Uani 1 d . .
C22 C 1.0956(6) 0.5367(2) 1.1998(7) 0.0215(11) Uani 1 d . .
C23 C 1.1065(6) 0.5650(2) 1.0517(7) 0.0268(13) Uani 1 d . .
C24 C 0.9810(6) 0.5886(2) 0.9691(7) 0.0286(13) Uani 1 d . .
C25 C 0.8503(6) 0.5848(2) 1.0399(7) 0.0217(12) Uani 1 d . .
C26 C 0.8498(6) 0.5570(2) 1.1919(7) 0.0226(12) Uani 1 d . .
C27 C 0.7119(6) 0.6106(2) 0.9575(7) 0.0210(11) Uani 1 d . .
O01 O 0.2549(5) 0.7273(2) 0.0629(6) 0.0400(11) Uani 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'
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
_geom_angle_publ_flag
O3 Gd O2 106.83(14) 1_455 4_576 ?
O3 Gd O7 149.54(13) 1_455 . ?
O2 Gd O7 83.34(14) 4_576 . ?
O3 Gd O11 85.93(14) 1_455 . ?
O2 Gd O11 140.21(14) 4_576 . ?
O7 Gd O11 104.74(14) . . ?
O3 Gd O10 80.61(14) 1_455 . ?
O2 Gd O10 146.58(15) 4_576 . ?
O7 Gd O10 76.14(14) . . ?
O11 Gd O10 71.54(14) . . ?
O3 Gd O1 74.14(13) 1_455 . ?
O2 Gd O1 72.28(14) 4_576 . ?
O7 Gd O1 135.87(12) . . ?
O11 Gd O1 75.60(14) . . ?
O10 Gd O1 139.58(14) . . ?
O3 Gd O9 74.58(14) 1_455 . ?
O2 Gd O9 76.8(2) 4_576 . ?
O7 Gd O9 80.23(14) . . ?
O11 Gd O9 142.60(15) . . ?
O10 Gd O9 73.9(2) . . ?
O1 Gd O9 126.52(14) . . ?
O3 Gd N1 136.18(13) 1_455 . ?
O2 Gd N1 74.31(14) 4_576 . ?
O7 Gd N1 73.92(13) . . ?
O11 Gd N1 70.96(13) . . ?
O10 Gd N1 123.09(14) . . ?
O1 Gd N1 64.45(12) . . ?
O9 Gd N1 143.00(14) . . ?
O5 Cu O5 180.000(1) 3_768 . ?
O5 Cu N2 96.2(2) 3_768 . ?
O5 Cu N2 83.8(2) . . ?
O5 Cu N2 83.8(2) 3_768 3_768 ?
O5 Cu N2 96.2(2) . 3_768 ?
N2 Cu N2 180.000(2) . 3_768 ?
C11 O1 Gd 123.5(3) . . ?
C11 O2 Gd 152.6(4) . 4_575 ?
C17 O3 Gd 137.2(4) . 1_655 ?
C21 O5 Cu 114.4(3) . . ?
C27 O7 Gd 134.0(3) . . ?
C16 N1 C12 118.0(4) . . ?
C16 N1 Gd 125.4(3) . . ?
C12 N1 Gd 116.2(3) . . ?
C26 N2 C22 119.8(5) . . ?
C26 N2 Cu 128.3(4) . . ?
C22 N2 Cu 111.4(4) . . ?
O2 C11 O1 125.8(5) . . ?
O2 C11 C12 117.1(5) . . ?
O1 C11 C12 117.1(4) . . ?
N1 C12 C13 122.9(5) . . ?
N1 C12 C11 115.3(4) . . ?
C13 C12 C11 121.7(5) . . ?
C14 C13 C12 118.6(5) . . ?
C15 C14 C13 118.9(5) . . ?
C14 C15 C16 118.8(5) . . ?
C14 C15 C17 121.7(5) . . ?
C16 C15 C17 119.5(5) . . ?
N1 C16 C15 122.9(5) . . ?
O4 C17 O3 126.4(5) . . ?
O4 C17 C15 118.5(5) . . ?
O3 C17 C15 115.1(5) . . ?
O6 C21 O5 126.8(5) . . ?
O6 C21 C22 118.2(5) . . ?
O5 C21 C22 115.0(5) . . ?
N2 C22 C23 122.1(5) . . ?
N2 C22 C21 113.8(5) . . ?
C23 C22 C21 124.1(5) . . ?
C22 C23 C24 117.9(5) . . ?
C23 C24 C25 120.2(5) . . ?
C26 C25 C24 118.2(5) . . ?
C26 C25 C27 119.6(5) . . ?
C24 C25 C27 122.2(5) . . ?
N2 C26 C25 121.8(5) . . ?
O8 C27 O7 125.7(5) . . ?
O8 C27 C25 116.7(5) . . ?
O7 C27 C25 117.6(5) . . ?
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
Gd O3 2.335(4) 1_455 ?
Gd O2 2.338(4) 4_576 ?
Gd O7 2.372(3) . ?
Gd O11 2.397(4) . ?
Gd O10 2.404(4) . ?
Gd O1 2.415(4) . ?
Gd O9 2.434(4) . ?
Gd N1 2.575(4) . ?
Cu O5 1.946(4) 3_768 ?
Cu O5 1.946(4) . ?
Cu N2 1.970(4) . ?
Cu N2 1.970(4) 3_768 ?
O1 C11 1.251(6) . ?
O2 C11 1.242(6) . ?
O2 Gd 2.338(4) 4_575 ?
O3 C17 1.274(7) . ?
O3 Gd 2.335(4) 1_655 ?
O4 C17 1.243(7) . ?
O5 C21 1.275(7) . ?
O6 C21 1.237(7) . ?
O7 C27 1.265(6) . ?
O8 C27 1.247(7) . ?
N1 C16 1.340(7) . ?
N1 C12 1.339(7) . ?
N2 C26 1.339(7) . ?
N2 C22 1.351(7) . ?
C11 C12 1.518(7) . ?
C12 C13 1.393(8) . ?
C13 C14 1.388(8) . ?
C14 C15 1.385(8) . ?
C15 C16 1.391(7) . ?
C15 C17 1.513(7) . ?
C21 C22 1.531(7) . ?
C22 C23 1.375(8) . ?
C23 C24 1.391(8) . ?
C24 C25 1.396(8) . ?
C25 C26 1.380(7) . ?
C25 C27 1.509(7) . ?
