#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320168.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_4320168
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 N8 O48 Sm4'
_chemical_formula_weight         2337.57
_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                 97.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.296(3)
_cell_length_b                   25.562(5)
_cell_length_c                   7.8110(15)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.59
_cell_volume                     1841.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7611
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.821
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+5.8182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                2705
_reflns_number_total             3231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100929_3.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 
;
_cod_database_code               4320168
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
Sm Sm 0.51334(3) 0.650379(10) 0.58754(3) 0.01640(11) Uani 1 1 d . . .
Cu Cu 1.0000 0.5000 1.5000 0.0310(3) Uani 1 2 d S . .
O1 O 0.4941(4) 0.70606(15) 0.3332(5) 0.0235(9) Uani 1 1 d . . .
O2 O 0.5951(4) 0.76562(16) 0.1765(6) 0.0310(10) Uani 1 1 d . . .
O3 O 1.2632(4) 0.65598(17) 0.4941(5) 0.0294(10) Uani 1 1 d . . .
O4 O 1.1417(4) 0.58853(17) 0.5884(6) 0.0324(10) Uani 1 1 d . . .
O5 O 1.1907(4) 0.48361(17) 1.4368(5) 0.0302(10) Uani 1 1 d . . .
O6 O 1.3403(4) 0.50842(17) 1.2485(6) 0.0318(10) Uani 1 1 d . . .
O7 O 0.7072(4) 0.62278(16) 0.8019(5) 0.0260(9) Uani 1 1 d . . .
O8 O 0.6162(5) 0.6169(2) 1.0516(6) 0.0428(13) Uani 1 1 d . . .
O9 O 0.4004(5) 0.6639(2) 0.8528(6) 0.0386(11) Uani 1 1 d . . .
O10 O 0.4365(5) 0.56436(17) 0.6747(6) 0.0341(10) Uani 1 1 d . . .
O11 O 0.5214(5) 0.59064(16) 0.3479(5) 0.0299(10) Uani 1 1 d . . .
N1 N 0.7515(5) 0.66621(18) 0.4531(6) 0.0182(10) Uani 1 1 d . . .
N2 N 0.9701(5) 0.53327(19) 1.2715(6) 0.0238(11) Uani 1 1 d . . .
C11 C 0.6003(6) 0.7277(2) 0.2776(7) 0.0202(12) Uani 1 1 d . . .
C12 C 0.7487(6) 0.7046(2) 0.3357(7) 0.0196(12) Uani 1 1 d . . .
C13 C 0.8710(6) 0.7222(3) 0.2689(9) 0.0313(15) Uani 1 1 d . . .
C14 C 1.0038(6) 0.6990(3) 0.3273(8) 0.0310(14) Uani 1 1 d . . .
C15 C 1.0085(6) 0.6587(2) 0.4469(7) 0.0215(12) Uani 1 1 d . . .
C16 C 0.8796(6) 0.6433(2) 0.5061(7) 0.0215(12) Uani 1 1 d . . .
C17 C 1.1484(6) 0.6316(3) 0.5154(7) 0.0244(13) Uani 1 1 d . . .
C21 C 1.2206(7) 0.5076(2) 1.3022(8) 0.0273(14) Uani 1 1 d . . .
C22 C 1.0959(6) 0.5364(2) 1.2013(7) 0.0229(13) Uani 1 1 d . . .
C23 C 1.1061(6) 0.5643(3) 1.0503(8) 0.0299(14) Uani 1 1 d . . .
C24 C 0.9808(6) 0.5882(3) 0.9691(8) 0.0300(14) Uani 1 1 d . . .
C25 C 0.8516(6) 0.5846(2) 1.0407(7) 0.0233(13) Uani 1 1 d . . .
C26 C 0.8499(6) 0.5568(2) 1.1939(7) 0.0256(13) Uani 1 1 d . . .
C27 C 0.7137(6) 0.6101(2) 0.9583(8) 0.0243(13) Uani 1 1 d . . .
O01 O 0.2584(5) 0.7283(2) 0.0666(7) 0.0450(12) 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'
Sm Sm -0.1638 3.4418 '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 Sm O2 107.81(15) 1_455 4_576 ?
O3 Sm O7 149.11(14) 1_455 . ?
O2 Sm O7 82.90(15) 4_576 . ?
O3 Sm O11 85.67(15) 1_455 . ?
O2 Sm O11 139.68(15) 4_576 . ?
O7 Sm O11 105.03(14) . . ?
O3 Sm O1 75.12(13) 1_455 . ?
O2 Sm O1 72.23(15) 4_576 . ?
O7 Sm O1 135.36(13) . . ?
O11 Sm O1 75.18(14) . . ?
O3 Sm O10 80.10(15) 1_455 . ?
O2 Sm O10 146.77(16) 4_576 . ?
O7 Sm O10 76.18(14) . . ?
O11 Sm O10 71.69(15) . . ?
O1 Sm O10 139.71(14) . . ?
O3 Sm O9 75.08(15) 1_455 . ?
O2 Sm O9 77.24(16) 4_576 . ?
O7 Sm O9 79.47(14) . . ?
O11 Sm O9 142.79(16) . . ?
O1 Sm O9 127.55(15) . . ?
O10 Sm O9 73.78(16) . . ?
O3 Sm N1 136.43(14) 1_455 . ?
O2 Sm N1 73.58(14) 4_576 . ?
O7 Sm N1 74.06(14) . . ?
O11 Sm N1 71.05(14) . . ?
O1 Sm N1 63.73(13) . . ?
O10 Sm N1 123.26(15) . . ?
O9 Sm N1 142.50(15) . . ?
O5 Cu O5 180.000(1) . 3_768 ?
O5 Cu N2 83.77(18) . . ?
O5 Cu N2 96.23(18) 3_768 . ?
O5 Cu N2 96.23(18) . 3_768 ?
O5 Cu N2 83.77(18) 3_768 3_768 ?
N2 Cu N2 180.000(2) . 3_768 ?
C11 O1 Sm 124.1(3) . . ?
C11 O2 Sm 151.8(4) . 4_575 ?
C17 O3 Sm 138.3(4) . 1_655 ?
C21 O5 Cu 113.9(4) . . ?
C27 O7 Sm 133.8(4) . . ?
C12 N1 C16 118.0(5) . . ?
C12 N1 Sm 116.5(3) . . ?
C16 N1 Sm 125.0(4) . . ?
C26 N2 C22 120.1(5) . . ?
C26 N2 Cu 128.1(4) . . ?
C22 N2 Cu 111.3(4) . . ?
O2 C11 O1 126.3(5) . . ?
O2 C11 C12 116.9(5) . . ?
O1 C11 C12 116.8(5) . . ?
N1 C12 C13 123.3(5) . . ?
N1 C12 C11 115.3(5) . . ?
C13 C12 C11 121.4(5) . . ?
C12 C13 C14 118.3(6) . . ?
C15 C14 C13 119.2(5) . . ?
C14 C15 C16 118.5(5) . . ?
C14 C15 C17 122.1(5) . . ?
C16 C15 C17 119.3(5) . . ?
N1 C16 C15 122.6(5) . . ?
O4 C17 O3 126.0(5) . . ?
O4 C17 C15 118.6(5) . . ?
O3 C17 C15 115.4(5) . . ?
O6 C21 O5 125.8(5) . . ?
O6 C21 C22 118.6(5) . . ?
O5 C21 C22 115.6(6) . . ?
N2 C22 C23 121.9(5) . . ?
N2 C22 C21 113.9(5) . . ?
C23 C22 C21 124.3(6) . . ?
C22 C23 C24 117.9(6) . . ?
C25 C24 C23 120.2(6) . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 C27 122.1(5) . . ?
C26 C25 C27 119.0(5) . . ?
N2 C26 C25 121.1(6) . . ?
O8 C27 O7 125.6(5) . . ?
O8 C27 C25 117.0(5) . . ?
O7 C27 C25 117.4(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
Sm O3 2.352(4) 1_455 ?
Sm O2 2.353(4) 4_576 ?
Sm O7 2.405(4) . ?
Sm O11 2.424(4) . ?
Sm O1 2.432(4) . ?
Sm O10 2.436(4) . ?
Sm O9 2.462(4) . ?
Sm N1 2.599(5) . ?
Cu O5 1.945(4) . ?
Cu O5 1.945(4) 3_768 ?
Cu N2 1.965(5) . ?
Cu N2 1.965(5) 3_768 ?
O1 C11 1.256(7) . ?
O2 C11 1.248(7) . ?
O2 Sm 2.353(4) 4_575 ?
O3 C17 1.266(7) . ?
O3 Sm 2.352(4) 1_655 ?
O4 C17 1.244(7) . ?
O5 C21 1.278(7) . ?
O6 C21 1.238(7) . ?
O7 C27 1.258(7) . ?
O8 C27 1.245(7) . ?
N1 C12 1.342(7) . ?
N1 C16 1.345(7) . ?
N2 C26 1.344(7) . ?
N2 C22 1.356(7) . ?
C11 C12 1.516(7) . ?
C12 C13 1.384(8) . ?
C13 C14 1.393(8) . ?
C14 C15 1.387(8) . ?
C15 C16 1.395(8) . ?
C15 C17 1.511(8) . ?
C21 C22 1.509(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.395(8) . ?
C24 C25 1.391(8) . ?
C25 C26 1.393(8) . ?
C25 C27 1.507(8) . ?
