#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:03:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178632 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/43/4074391.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_4074391
loop_
_publ_author_name
'Pi, Chengfu'
'Zhang, Zhengxing'
'Liu, Ruiting'
'Weng, Linhong'
'Chen, Zhenxia'
'Zhou, Xigeng'
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of Lanthanide
 Complexes Containing a New Methylene-Bridged Indenyl−Pyrrolyl
 Dianionic Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5165
_journal_paper_doi               10.1021/om060610t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C50 H60 Cl4 Er2 Li2 N2 O4'
_chemical_formula_weight         1243.20
_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                 110.629(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.699(4)
_cell_length_b                   18.752(6)
_cell_length_c                   12.686(4)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.704
_cell_measurement_theta_min      2.768
_cell_volume                     2604.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11654
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        6.68
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  0.7243
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0349
_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)+(0.0452P)²+0.6044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3781
_reflns_number_total             5102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060610tsi20060706_023302.cif
_cod_data_source_block           e:\data\zxg\pcf\40518a\work\f40518a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2604.5(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4074391
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
Er1 Er 0.09164(2) 0.064603(13) 0.90738(2) 0.03854(10) Uani 1 1 d .
Cl1 Cl -0.13157(13) 0.00100(8) 0.89174(12) 0.0462(3) Uani 1 1 d .
Cl2 Cl -0.02353(14) 0.17395(8) 0.95867(13) 0.0508(4) Uani 1 1 d .
N1 N 0.1309(5) -0.0485(3) 0.8446(4) 0.0497(13) Uani 1 1 d .
C1 C 0.3172(5) 0.0557(3) 0.9091(6) 0.0501(15) Uani 1 1 d .
C2 C 0.3284(5) 0.0802(4) 1.0150(5) 0.0519(16) Uani 1 1 d .
H2 H 0.3750 0.0561 1.0857 0.062 Uiso 1 1 calc R
C3 C 0.2779(5) 0.1487(3) 1.0079(6) 0.0532(16) Uani 1 1 d .
H3 H 0.2855 0.1798 1.0720 0.064 Uiso 1 1 calc R
C4 C 0.2413(5) 0.1708(3) 0.8946(6) 0.0501(15) Uani 1 1 d .
C5 C 0.2659(6) 0.1125(3) 0.8318(5) 0.0487(15) Uani 1 1 d .
C6 C 0.2415(6) 0.1199(4) 0.7165(6) 0.0658(19) Uani 1 1 d .
H6 H 0.2567 0.0827 0.6748 0.079 Uiso 1 1 calc R
C7 C 0.1937(7) 0.1843(5) 0.6656(7) 0.076(2) Uani 1 1 d .
H7 H 0.1767 0.1901 0.5888 0.091 Uiso 1 1 calc R
C8 C 0.1709(8) 0.2404(4) 0.7275(8) 0.082(2) Uani 1 1 d .
H8 H 0.1401 0.2831 0.6915 0.098 Uiso 1 1 calc R
C9 C 0.1927(6) 0.2338(4) 0.8383(7) 0.0644(19) Uani 1 1 d .
H9 H 0.1751 0.2715 0.8778 0.077 Uiso 1 1 calc R
C10 C 0.3482(6) -0.0175(3) 0.8782(7) 0.0637(19) Uani 1 1 d .
H10A H 0.3917 -0.0128 0.8261 0.076 Uiso 1 1 calc R
H10B H 0.4022 -0.0409 0.9455 0.076 Uiso 1 1 calc R
C11 C 0.2374(6) -0.0631(3) 0.8255(6) 0.0520(15) Uani 1 1 d .
C12 C 0.2244(8) -0.1219(4) 0.7625(7) 0.077(2) Uani 1 1 d .
H12 H 0.2832 -0.1421 0.7378 0.092 Uiso 1 1 calc R
C13 C 0.1057(8) -0.1475(4) 0.7405(6) 0.071(2) Uani 1 1 d .
H13 H 0.0714 -0.1879 0.6989 0.086 Uiso 1 1 calc R
C14 C 0.0504(6) -0.1029(3) 0.7904(5) 0.0534(16) Uani 1 1 d .
H14 H -0.0384 -0.0962 0.7621 0.064 Uiso 1 1 calc R
O1 O -0.0295(4) 0.0880(2) 0.7194(3) 0.0558(11) Uani 1 1 d .
C15 C -0.0474(10) 0.0397(5) 0.6255(6) 0.093(3) Uani 1 1 d .
H15A H 0.0306 0.0287 0.6187 0.112 Uiso 1 1 calc R
H15B H -0.0835 -0.0044 0.6386 0.112 Uiso 1 1 calc R
C16 C -0.1196(18) 0.0696(8) 0.5323(10) 0.241(12) Uani 1 1 d .
H16A H -0.1853 0.0371 0.4930 0.290 Uiso 1 1 calc R
H16B H -0.0739 0.0799 0.4835 0.290 Uiso 1 1 calc R
C17 C -0.1703(13) 0.1353(7) 0.5582(8) 0.170(7) Uani 1 1 d .
H17A H -0.1496 0.1754 0.5201 0.204 Uiso 1 1 calc R
H17B H -0.2585 0.1320 0.5346 0.204 Uiso 1 1 calc R
C18 C -0.1174(8) 0.1438(5) 0.6777(6) 0.089(3) Uani 1 1 d .
H18A H -0.1800 0.1405 0.7113 0.107 Uiso 1 1 calc R
H18B H -0.0781 0.1900 0.6961 0.107 Uiso 1 1 calc R
O2 O -0.3291(5) 0.1505(4) 0.9304(6) 0.105(2) Uani 1 1 d .
C19 C -0.3816(14) 0.1459(12) 0.8173(12) 0.253(13) Uani 1 1 d .
H19A H -0.4392 0.1066 0.7978 0.303 Uiso 1 1 calc R
H19B H -0.3195 0.1366 0.7847 0.303 Uiso 1 1 calc R
C20 C -0.4413(18) 0.2083(9) 0.7745(15) 0.189(8) Uani 1 1 d .
H20A H -0.5186 0.1983 0.7152 0.227 Uiso 1 1 calc R
H20B H -0.3921 0.2374 0.7436 0.227 Uiso 1 1 calc R
C21 C -0.4612(12) 0.2451(7) 0.8672(17) 0.172(8) Uani 1 1 d .
H21A H -0.5477 0.2505 0.8537 0.207 Uiso 1 1 calc R
H21B H -0.4228 0.2917 0.8796 0.207 Uiso 1 1 calc R
C22 C -0.4015(10) 0.1961(6) 0.9649(11) 0.122(4) Uani 1 1 d .
H22A H -0.3524 0.2231 1.0304 0.147 Uiso 1 1 calc R
H22B H -0.4626 0.1696 0.9841 0.147 Uiso 1 1 calc R
C24 C 0.494(3) 1.0011(19) 0.6038(14) 0.57(4) Uani 1 1 d D
H24 H 0.4895 1.0027 0.6755 0.684 Uiso 1 1 calc R
C25 C 0.568(2) 0.9520(11) 0.580(2) 0.36(2) Uani 1 1 d D
H25 H 0.6133 0.9193 0.6337 0.437 Uiso 1 1 calc R
C23 C 0.4278(19) 1.0470(12) 0.524(3) 0.51(4) Uani 1 1 d D
H23 H 0.3772 1.0792 0.5424 0.614 Uiso 1 1 calc R
Li1 Li -0.1688(13) 0.1147(9) 1.0083(13) 0.095(5) 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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 Er1 N1 86.82(17) . .
O1 Er1 C3 118.80(19) . .
N1 Er1 C3 118.39(19) . .
O1 Er1 C1 105.34(19) . .
N1 Er1 C1 68.52(18) . .
C3 Er1 C1 51.5(2) . .
O1 Er1 C2 130.82(18) . .
N1 Er1 C2 88.9(2) . .
C3 Er1 C2 30.92(19) . .
C1 Er1 C2 30.4(2) . .
O1 Er1 Cl2 85.87(12) . .
N1 Er1 Cl2 161.64(13) . .
C3 Er1 Cl2 79.82(15) . .
C1 Er1 Cl2 129.73(14) . .
C2 Er1 Cl2 108.55(15) . .
O1 Er1 C5 80.69(18) . .
N1 Er1 C5 85.32(18) . .
C3 Er1 C5 51.0(2) . .
C1 Er1 C5 31.06(18) . .
C2 Er1 C5 50.13(19) . .
Cl2 Er1 C5 110.01(14) . .
O1 Er1 C4 88.48(18) . .
N1 Er1 C4 115.79(18) . .
C3 Er1 C4 30.68(19) . .
C1 Er1 C4 51.50(18) . .
C2 Er1 C4 50.43(19) . .
Cl2 Er1 C4 80.83(14) . .
C5 Er1 C4 30.99(18) . .
O1 Er1 Cl1 151.66(12) . 3_557
N1 Er1 Cl1 85.43(13) . 3_557
C3 Er1 Cl1 88.71(15) . 3_557
C1 Er1 Cl1 97.06(15) . 3_557
C2 Er1 Cl1 76.26(14) . 3_557
Cl2 Er1 Cl1 93.10(5) . 3_557
C5 Er1 Cl1 125.64(13) . 3_557
C4 Er1 Cl1 119.36(15) . 3_557
O1 Er1 Cl1 78.12(12) . .
N1 Er1 Cl1 83.19(13) . .
C3 Er1 Cl1 151.53(15) . .
C1 Er1 Cl1 151.06(13) . .
C2 Er1 Cl1 149.63(14) . .
Cl2 Er1 Cl1 78.83(5) . .
C5 Er1 Cl1 156.37(14) . .
C4 Er1 Cl1 156.33(13) . .
Cl1 Er1 Cl1 73.91(5) 3_557 .
O1 Er1 Li1 118.8(3) . 3_557
N1 Er1 Li1 36.2(3) . 3_557
C3 Er1 Li1 110.1(3) . 3_557
C1 Er1 Li1 77.9(3) . 3_557
C2 Er1 Li1 80.8(3) . 3_557
Cl2 Er1 Li1 139.0(3) . 3_557
C5 Er1 Li1 106.2(3) . 3_557
C4 Er1 Li1 128.1(3) . 3_557
Cl1 Er1 Li1 49.2(3) 3_557 3_557
Cl1 Er1 Li1 75.6(2) . 3_557
Li1 Cl1 Er1 81.5(3) . 3_557
Li1 Cl1 Er1 87.2(3) . .
Er1 Cl1 Er1 106.09(5) 3_557 .
Li1 Cl2 Er1 100.5(4) . .
C11 N1 C14 105.3(5) . .
C11 N1 Li1 96.6(5) . 3_557
C14 N1 Li1 84.4(6) . 3_557
C11 N1 Er1 122.1(4) . .
C14 N1 Er1 130.1(4) . .
Li1 N1 Er1 103.3(6) 3_557 .
C2 C1 C5 107.0(5) . .
C2 C1 C10 127.3(6) . .
C5 C1 C10 125.7(6) . .
C2 C1 Er1 74.8(3) . .
C5 C1 Er1 76.7(3) . .
C10 C1 Er1 112.8(4) . .
C1 C2 C3 110.4(6) . .
C1 C2 Er1 74.8(3) . .
C3 C2 Er1 74.1(3) . .
C2 C3 C4 107.8(6) . .
C2 C3 Er1 75.0(3) . .
C4 C3 Er1 77.3(3) . .
C9 C4 C3 134.0(7) . .
C9 C4 C5 119.0(6) . .
C3 C4 C5 107.0(5) . .
C9 C4 Er1 120.0(4) . .
C3 C4 Er1 72.0(3) . .
C5 C4 Er1 74.5(3) . .
C6 C5 C1 132.4(6) . .
C6 C5 C4 119.8(6) . .
C1 C5 C4 107.7(6) . .
C6 C5 Er1 120.3(4) . .
C1 C5 Er1 72.2(3) . .
C4 C5 Er1 74.5(3) . .
C7 C6 C5 118.2(7) . .
C6 C7 C8 121.3(7) . .
C9 C8 C7 121.1(7) . .
C8 C9 C4 120.5(7) . .
C11 C10 C1 112.8(5) . .
C12 C11 N1 110.4(6) . .
C12 C11 C10 129.4(7) . .
N1 C11 C10 120.1(6) . .
C12 C11 Li1 99.8(6) . 3_557
N1 C11 Li1 52.8(4) . 3_557
C10 C11 Li1 107.8(6) . 3_557
C11 C12 C13 107.2(7) . .
C14 C13 C12 107.6(7) . .
C13 C14 N1 109.5(7) . .
C13 C14 Li1 104.3(6) . 3_557
N1 C14 Li1 61.1(5) . 3_557
C18 O1 C15 106.0(6) . .
C18 O1 Er1 127.6(4) . .
C15 O1 Er1 125.4(4) . .
C16 C15 O1 109.6(8) . .
C15 C16 C17 110.0(10) . .
C18 C17 C16 106.0(8) . .
C17 C18 O1 107.2(7) . .
C19 O2 C22 106.1(9) . .
C19 O2 Li1 121.6(9) . .
C22 O2 Li1 131.0(9) . .
O2 C19 C20 110.1(17) . .
C19 C20 C21 106.8(16) . .
C20 C21 C22 102.6(11) . .
O2 C22 C21 106.0(11) . .
C23 C24 C25 120.5(12) . .
C23 C25 C24 116.9(13) 3_676 .
C25 C23 C24 122.5(14) 3_676 .
O2 Li1 N1 121.2(7) . 3_557
O2 Li1 Cl2 112.0(6) . .
N1 Li1 Cl2 124.7(7) 3_557 .
O2 Li1 C14 131.6(9) . 3_557
N1 Li1 C14 34.5(3) 3_557 3_557
Cl2 Li1 C14 97.3(6) . 3_557
O2 Li1 C11 91.3(6) . 3_557
N1 Li1 C11 30.7(3) 3_557 3_557
Cl2 Li1 C11 147.5(7) . 3_557
C14 Li1 C11 50.6(3) 3_557 3_557
O2 Li1 Cl1 108.2(8) . .
N1 Li1 Cl1 89.8(6) 3_557 .
Cl2 Li1 Cl1 87.4(5) . .
C14 Li1 Cl1 110.9(5) 3_557 .
C11 Li1 Cl1 107.1(5) 3_557 .
O2 Li1 Er1 126.2(7) . 3_557
N1 Li1 Er1 40.5(3) 3_557 3_557
Cl2 Li1 Er1 114.0(5) . 3_557
C14 Li1 Er1 67.0(3) 3_557 3_557
C11 Li1 Er1 62.4(3) 3_557 3_557
Cl1 Li1 Er1 49.3(3) . 3_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.346(4) .
Er1 N1 2.367(5) .
Er1 C3 2.627(6) .
Er1 C1 2.637(6) .
Er1 C2 2.638(6) .
Er1 Cl2 2.6572(16) .
Er1 C5 2.695(6) .
Er1 C4 2.695(6) .
Er1 Cl1 2.7179(16) 3_557
Er1 Cl1 2.8135(16) .
Er1 Li1 3.547(15) 3_557
Cl1 Li1 2.715(19) .
Cl1 Er1 2.7179(16) 3_557
Cl2 Li1 2.297(14) .
N1 C11 1.378(8) .
N1 C14 1.394(8) .
N1 Li1 2.153(14) 3_557
C1 C2 1.383(9) .
C1 C5 1.428(8) .
C1 C10 1.506(8) .
C2 C3 1.403(9) .
C3 C4 1.409(9) .
C4 C9 1.393(9) .
C4 C5 1.440(8) .
C5 C6 1.395(9) .
C6 C7 1.390(10) .
C7 C8 1.394(11) .
C8 C9 1.343(10) .
C10 C11 1.500(9) .
C11 C12 1.339(9) .
C11 Li1 2.686(15) 3_557
C12 C13 1.401(11) .
C13 C14 1.344(9) .
C14 Li1 2.448(16) 3_557
O1 C18 1.432(8) .
O1 C15 1.451(9) .
C15 C16 1.312(14) .
C16 C17 1.454(15) .
C17 C18 1.430(12) .
O2 C19 1.349(14) .
O2 C22 1.379(11) .
O2 Li1 1.907(15) .
C19 C20 1.372(19) .
C20 C21 1.45(2) .
C21 C22 1.502(17) .
C24 C23 1.343(16) .
C24 C25 1.369(16) .
C25 C23 1.342(13) 3_676
C23 C25 1.342(13) 3_676
Li1 N1 2.153(14) 3_557
Li1 C14 2.448(16) 3_557
Li1 C11 2.686(15) 3_557
Li1 Er1 3.547(15) 3_557
