#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320170.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_4320170
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 Er4 N8 O48'
_chemical_formula_weight         2405.21
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.1721(5)
_cell_length_b                   25.4000(15)
_cell_length_c                   7.7385(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.60
_cell_volume                     1788.08(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_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            5500
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.344
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.951
_refine_diff_density_min         -3.309
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0419
_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)+(0.0702P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                2540
_reflns_number_total             3099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100929_5.cif
_cod_data_source_block           ll
_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 
;
_cod_database_code               4320170
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_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
Er Er 0.51120(3) 0.651145(12) 0.58771(4) 0.01277(14) Uani 1 1 d . . .
Cu Cu 1.0000 0.5000 1.5000 0.0277(4) Uani 1 2 d S . .
O1 O 0.4860(6) 0.7074(2) 0.3410(7) 0.0199(12) Uani 1 1 d . . .
O2 O 0.5847(6) 0.7669(2) 0.1815(7) 0.0265(13) Uani 1 1 d . . .
O3 O 1.2661(6) 0.6565(2) 0.4943(7) 0.0237(13) Uani 1 1 d . . .
O4 O 1.1429(6) 0.5883(2) 0.5903(8) 0.0264(13) Uani 1 1 d . . .
O5 O 1.1925(6) 0.4831(2) 1.4358(7) 0.0294(14) Uani 1 1 d . . .
O6 O 1.3455(6) 0.5087(2) 1.2485(7) 0.0250(13) Uani 1 1 d . . .
O7 O 0.7015(6) 0.6243(2) 0.7976(7) 0.0222(12) Uani 1 1 d . . .
O8 O 0.6122(7) 0.6182(3) 1.0511(8) 0.0391(17) Uani 1 1 d . . .
O9 O 0.3950(7) 0.6636(3) 0.8438(8) 0.0331(15) Uani 1 1 d . . .
O10 O 0.4379(6) 0.5670(2) 0.6716(8) 0.0275(13) Uani 1 1 d . . .
O11 O 0.5221(6) 0.5933(2) 0.3532(7) 0.0252(13) Uani 1 1 d . . .
N1 N 0.7474(7) 0.6673(2) 0.4602(7) 0.0131(13) Uani 1 1 d . . .
N2 N 0.9694(7) 0.5337(3) 1.2690(8) 0.0204(15) Uani 1 1 d . . .
C11 C 0.5931(9) 0.7286(3) 0.2852(10) 0.0176(16) Uani 1 1 d . . .
C12 C 0.7438(8) 0.7062(3) 0.3429(9) 0.0174(16) Uani 1 1 d . . .
C13 C 0.8674(9) 0.7233(3) 0.2756(12) 0.026(2) Uani 1 1 d . . .
C14 C 1.0010(9) 0.7002(4) 0.3291(11) 0.0283(19) Uani 1 1 d . . .
C15 C 1.0062(8) 0.6593(3) 0.4509(10) 0.0170(17) Uani 1 1 d . . .
C16 C 0.8769(8) 0.6440(3) 0.5113(10) 0.0154(16) Uani 1 1 d . . .
C17 C 1.1484(9) 0.6321(3) 0.5175(10) 0.0177(17) Uani 1 1 d . . .
C21 C 1.2245(9) 0.5080(3) 1.3014(10) 0.0205(17) Uani 1 1 d . . .
C22 C 1.0970(9) 0.5374(3) 1.1998(10) 0.0189(17) Uani 1 1 d . . .
C23 C 1.1075(9) 0.5660(3) 1.0480(10) 0.0258(19) Uani 1 1 d . . .
C24 C 0.9804(10) 0.5902(4) 0.9671(11) 0.029(2) Uani 1 1 d . . .
C25 C 0.8493(9) 0.5862(3) 1.0391(10) 0.0236(18) Uani 1 1 d . . .
C26 C 0.8490(9) 0.5576(3) 1.1917(10) 0.0221(18) Uani 1 1 d . . .
C27 C 0.7107(9) 0.6116(3) 0.9568(9) 0.0196(17) Uani 1 1 d . . .
O01 O 0.2526(7) 0.7268(3) 0.0615(9) 0.0429(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'
Er Er -0.2586 4.9576 '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 Er O2 106.7(2) 1_455 4_576 ?
O3 Er O7 149.41(19) 1_455 . ?
O2 Er O7 83.1(2) 4_576 . ?
O3 Er O11 86.0(2) 1_455 . ?
O2 Er O11 141.1(2) 4_576 . ?
O7 Er O11 104.7(2) . . ?
O3 Er O10 80.60(19) 1_455 . ?
O2 Er O10 145.5(2) 4_576 . ?
O7 Er O10 76.0(2) . . ?
O11 Er O10 71.8(2) . . ?
O3 Er O1 73.60(18) 1_455 . ?
O2 Er O1 72.6(2) 4_576 . ?
O7 Er O1 136.45(18) . . ?
O11 Er O1 76.3(2) . . ?
O10 Er O1 140.0(2) . . ?
O3 Er O9 74.2(2) 1_455 . ?
O2 Er O9 76.1(2) 4_576 . ?
O7 Er O9 80.44(19) . . ?
O11 Er O9 142.4(2) . . ?
O10 Er O9 73.6(2) . . ?
O1 Er O9 125.5(2) . . ?
O3 Er N1 136.71(19) 1_455 . ?
O2 Er N1 75.1(2) 4_576 . ?
O7 Er N1 73.51(18) . . ?
O11 Er N1 71.09(19) . . ?
O10 Er N1 122.94(19) . . ?
O1 Er N1 65.68(18) . . ?
O9 Er N1 143.0(2) . . ?
O5 Cu O5 180.000(1) 3_768 . ?
O5 Cu N2 96.2(3) 3_768 . ?
O5 Cu N2 83.8(3) . . ?
O5 Cu N2 83.8(3) 3_768 3_768 ?
O5 Cu N2 96.2(3) . 3_768 ?
N2 Cu N2 180.0(3) . 3_768 ?
C11 O1 Er 122.7(5) . . ?
C11 O2 Er 154.4(5) . 4_575 ?
C17 O3 Er 138.1(5) . 1_655 ?
C21 O5 Cu 114.1(5) . . ?
C27 O7 Er 134.8(5) . . ?
C12 N1 C16 118.0(6) . . ?
C12 N1 Er 115.8(5) . . ?
C16 N1 Er 125.8(5) . . ?
C26 N2 C22 120.1(7) . . ?
C26 N2 Cu 128.2(5) . . ?
C22 N2 Cu 111.1(5) . . ?
O1 C11 O2 124.7(7) . . ?
O1 C11 C12 117.8(7) . . ?
O2 C11 C12 117.4(7) . . ?
N1 C12 C13 122.6(7) . . ?
N1 C12 C11 115.0(6) . . ?
C13 C12 C11 122.3(7) . . ?
C14 C13 C12 119.7(7) . . ?
C13 C14 C15 118.2(8) . . ?
C16 C15 C14 118.6(7) . . ?
C16 C15 C17 119.8(7) . . ?
C14 C15 C17 121.6(7) . . ?
N1 C16 C15 122.8(7) . . ?
O4 C17 O3 125.3(7) . . ?
O4 C17 C15 118.6(7) . . ?
O3 C17 C15 116.1(7) . . ?
O6 C21 O5 125.9(7) . . ?
O6 C21 C22 119.2(7) . . ?
O5 C21 C22 114.9(7) . . ?
N2 C22 C23 121.8(7) . . ?
N2 C22 C21 114.2(7) . . ?
C23 C22 C21 124.1(7) . . ?
C24 C23 C22 117.6(8) . . ?
C25 C24 C23 120.3(8) . . ?
C26 C25 C24 118.4(8) . . ?
C26 C25 C27 119.7(7) . . ?
C24 C25 C27 122.0(7) . . ?
N2 C26 C25 121.9(8) . . ?
O8 C27 O7 125.0(7) . . ?
O8 C27 C25 116.8(7) . . ?
O7 C27 C25 118.2(7) . . ?
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
Er O3 2.276(6) 1_455 ?
Er O2 2.279(5) 4_576 ?
Er O7 2.329(5) . ?
Er O11 2.347(5) . ?
Er O10 2.357(5) . ?
Er O1 2.372(5) . ?
Er O9 2.388(6) . ?
Er N1 2.526(6) . ?
Cu O5 1.943(6) 3_768 ?
Cu O5 1.943(6) . ?
Cu N2 1.970(6) . ?
Cu N2 1.970(6) 3_768 ?
O1 C11 1.246(9) . ?
O2 C11 1.256(9) . ?
O2 Er 2.279(5) 4_575 ?
O3 C17 1.277(9) . ?
O3 Er 2.276(6) 1_655 ?
O4 C17 1.252(9) . ?
O5 C21 1.283(10) . ?
O6 C21 1.231(10) . ?
O7 C27 1.266(9) . ?
O8 C27 1.243(9) . ?
N1 C12 1.339(9) . ?
N1 C16 1.340(10) . ?
N2 C26 1.333(10) . ?
N2 C22 1.351(10) . ?
C11 C12 1.508(11) . ?
C12 C13 1.378(11) . ?
C13 C14 1.374(12) . ?
C14 C15 1.398(12) . ?
C15 C16 1.385(11) . ?
C15 C17 1.508(11) . ?
C21 C22 1.519(11) . ?
C22 C23 1.395(11) . ?
C23 C24 1.393(12) . ?
C24 C25 1.392(11) . ?
C25 C26 1.387(11) . ?
C25 C27 1.494(11) . ?
