#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/70/7027028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027028
loop_
_publ_author_name
'Deacon, Glen B.'
'Görtler, Bernd'
'Junk, Peter C.'
'Lork, Enno'
'Mews, Rüdiger'
'Petersen, Jan'
'Zemva, Boris'
_publ_section_title
;
 Syntheses and structures of some homoleptic acetonitrile lanthanoid(III)
 complexes
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3887
_journal_paper_doi               10.1039/a805793a
_journal_year                    1998
_chemical_formula_sum            'C16 H24 Al3 Cl12 N8 Yb'
_chemical_formula_weight         1007.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.281(4)
_cell_length_b                   15.536(2)
_cell_length_c                   10.370(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.968
_cell_measurement_theta_min      15.773
_cell_volume                     4073.0(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6094
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        'random variation +/-2.0'
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'Walker & Stuart, 1983'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.931
_refine_ls_goodness_of_fit_obs   1.026
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_restrained_S_obs      1.026
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0788
_refine_ls_wR_factor_obs         0.0754
_reflns_number_observed          3704
_reflns_number_total             4848
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805793asup1.cif
_cod_data_source_block           YB1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] 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^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C16 H24 Al3 Cl12 N8 Yb1'
_cod_database_code               7027028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
Yb1 Yb 0.162258(8) 0.2500 0.19842(2) 0.02452(7) Uani 1 d S
N1 N 0.0741(2) 0.2500 0.1071(4) 0.0324(10) Uani 1 d S
C1 C 0.0328(2) 0.2500 0.0635(5) 0.0316(12) Uani 1 d S
C2 C -0.0195(2) 0.2500 0.0083(6) 0.0426(14) Uani 1 d S
H2A H -0.0316(8) 0.30946(5) -0.0029(42) 0.067(5) Uiso 0.50 calc PR
H2B H -0.0438(4) 0.2195(26) 0.0660(22) 0.067(5) Uiso 0.50 calc PR
H2C H -0.0187(4) 0.2211(26) -0.0756(21) 0.067(5) Uiso 0.50 calc PR
N2 N 0.2542(2) 0.2500 0.1505(5) 0.0388(11) Uani 1 d S
C3 C 0.2986(2) 0.2500 0.1377(6) 0.0386(14) Uani 1 d S
C4 C 0.3565(2) 0.2500 0.1202(7) 0.056(2) Uani 1 d S
H4A H 0.3683(3) 0.1920(8) 0.0970(53) 0.067(5) Uiso 0.50 calc PR
H4B H 0.3736(2) 0.2678(35) 0.2007(18) 0.067(5) Uiso 0.50 calc PR
H4C H 0.3660(3) 0.2903(27) 0.0512(38) 0.067(5) Uiso 0.50 calc PR
N3 N 0.1000(2) 0.2500 0.3689(5) 0.0368(11) Uani 1 d S
C5 C 0.0645(2) 0.2500 0.4353(5) 0.0357(13) Uani 1 d S
C6 C 0.0194(2) 0.2500 0.5214(6) 0.055(2) Uani 1 d S
H6A H 0.0289(6) 0.2790(25) 0.6021(18) 0.067(5) Uiso 0.50 calc PR
H6B H 0.0089(11) 0.19053(4) 0.5399(33) 0.067(5) Uiso 0.50 calc PR
H6C H -0.0101(6) 0.2805(24) 0.4806(19) 0.067(5) Uiso 0.50 calc PR
N4 N 0.20190(12) 0.1558(2) 0.3559(3) 0.0375(8) Uani 1 d .
C7 C 0.21866(14) 0.1062(3) 0.4260(4) 0.0323(8) Uani 1 d .
C8 C 0.2400(2) 0.0424(2) 0.5144(4) 0.0370(9) Uani 1 d .
H8A H 0.2580(10) 0.0715(2) 0.5857(16) 0.067(5) Uiso 1 calc R
H8B H 0.2652(9) 0.0056(12) 0.4685(8) 0.067(5) Uiso 1 calc R
H8C H 0.2111(2) 0.0070(13) 0.5484(22) 0.067(5) Uiso 1 calc R
N5 N 0.13969(14) 0.1047(2) 0.1459(3) 0.0394(8) Uani 1 d .
C9 C 0.1180(2) 0.0424(3) 0.1340(4) 0.0373(9) Uani 1 d .
C10 C 0.0886(2) -0.0378(3) 0.1202(5) 0.0512(12) Uani 1 d .
H10A H 0.0851(10) -0.0655(10) 0.2047(7) 0.067(5) Uiso 1 calc R
H10B H 0.1076(6) -0.0763(8) 0.0614(23) 0.067(5) Uiso 1 calc R
H10C H 0.0534(5) -0.0256(3) 0.0853(27) 0.067(5) Uiso 1 calc R
N6 N 0.1707(2) 0.2500 -0.0310(5) 0.0398(12) Uani 1 d S
C11 C 0.1696(2) 0.2500 -0.1406(6) 0.0387(13) Uani 1 d S
C12 C 0.1683(2) 0.2500 -0.2819(6) 0.054(2) Uani 1 d S
H12A H 0.1385(11) 0.2850(23) -0.3119(6) 0.067(5) Uiso 0.50 calc PR
H12B H 0.1642(17) 0.1909(3) -0.3132(6) 0.067(5) Uiso 0.50 calc PR
H12C H 0.2015(8) 0.2741(26) -0.3152(6) 0.067(5) Uiso 0.50 calc PR
Al1 Al 0.33215(6) 0.2500 0.7391(2) 0.0280(3) Uani 1 d S
Cl1 Cl 0.41313(5) 0.2500 0.79272(15) 0.0426(3) Uani 1 d S
Cl2 Cl 0.29481(4) 0.13806(7) 0.81509(11) 0.0484(3) Uani 1 d .
Cl3 Cl 0.32511(6) 0.2500 0.53441(14) 0.0432(3) Uani 1 d S
Al2 Al 0.41994(5) 0.00331(8) 0.20866(12) 0.0363(3) Uani 1 d .
Cl4 Cl 0.34590(5) 0.04385(13) 0.28786(14) 0.0738(4) Uani 1 d .
Cl5 Cl 0.47696(5) 0.10102(8) 0.2382(2) 0.0661(4) Uani 1 d .
Cl6 Cl 0.44445(6) -0.10898(9) 0.30956(15) 0.0713(4) Uani 1 d .
Cl7 Cl 0.40925(5) -0.02275(10) 0.01090(12) 0.0690(4) 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'
Al Al 0.0645 0.0514 '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'
Yb Yb -0.3850 5.5486 '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
N3 Yb1 N2 143.7(2) . .
N3 Yb1 N6 143.5(2) . .
N2 Yb1 N6 72.8(2) . .
N3 Yb1 N5 90.65(9) . .
N2 Yb1 N5 100.71(9) . .
N6 Yb1 N5 78.14(9) . .
N3 Yb1 N5 90.65(9) . 7_565
N2 Yb1 N5 100.71(9) . 7_565
N6 Yb1 N5 78.14(9) . 7_565
N5 Yb1 N5 141.5(2) . 7_565
N3 Yb1 N4 76.72(12) . 7_565
N2 Yb1 N4 74.63(11) . 7_565
N6 Yb1 N4 129.61(10) . 7_565
N5 Yb1 N4 145.73(12) . 7_565
N5 Yb1 N4 71.37(12) 7_565 7_565
N3 Yb1 N4 76.72(12) . .
N2 Yb1 N4 74.63(11) . .
N6 Yb1 N4 129.61(10) . .
N5 Yb1 N4 71.37(12) . .
N5 Yb1 N4 145.73(12) 7_565 .
N4 Yb1 N4 74.7(2) 7_565 .
N3 Yb1 N1 71.4(2) . .
N2 Yb1 N1 144.9(2) . .
N6 Yb1 N1 72.10(15) . .
N5 Yb1 N1 72.02(8) . .
N5 Yb1 N1 72.02(8) 7_565 .
N4 Yb1 N1 130.35(10) 7_565 .
N4 Yb1 N1 130.35(10) . .
C1 N1 Yb1 179.6(4) . .
N1 C1 C2 179.9(5) . .
C3 N2 Yb1 174.7(5) . .
N2 C3 C4 179.7(7) . .
C5 N3 Yb1 169.1(4) . .
N3 C5 C6 179.4(6) . .
C7 N4 Yb1 174.8(3) . .
N4 C7 C8 179.5(4) . .
C9 N5 Yb1 163.4(3) . .
N5 C9 C10 178.6(5) . .
C11 N6 Yb1 173.4(5) . .
N6 C11 C12 179.8(3) . .
Cl1 Al1 Cl3 110.00(9) . .
Cl1 Al1 Cl2 109.31(6) . .
Cl3 Al1 Cl2 109.37(6) . .
Cl1 Al1 Cl2 109.31(6) . 7_565
Cl3 Al1 Cl2 109.37(6) . 7_565
Cl2 Al1 Cl2 109.47(10) . 7_565
Cl7 Al2 Cl5 111.48(8) . .
Cl7 Al2 Cl6 111.01(8) . .
Cl5 Al2 Cl6 108.59(8) . .
Cl7 Al2 Cl4 108.54(8) . .
Cl5 Al2 Cl4 109.22(8) . .
Cl6 Al2 Cl4 107.92(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 N3 2.367(5) .
Yb1 N2 2.378(5) .
Yb1 N6 2.388(5) .
Yb1 N5 2.391(4) .
Yb1 N5 2.391(4) 7_565
Yb1 N4 2.411(3) 7_565
Yb1 N4 2.411(3) .
Yb1 N1 2.422(4) .
N1 C1 1.138(7) .
C1 C2 1.441(7) .
N2 C3 1.128(7) .
C3 C4 1.475(8) .
N3 C5 1.131(7) .
C5 C6 1.449(8) .
N4 C7 1.141(5) .
C7 C8 1.454(5) .
N5 C9 1.119(5) .
C9 C10 1.458(6) .
N6 C11 1.137(8) .
C11 C12 1.467(9) .
Al1 Cl1 2.121(2) .
Al1 Cl3 2.130(2) .
Al1 Cl2 2.1300(14) .
Al1 Cl2 2.1300(14) 7_565
Al2 Cl7 2.108(2) .
Al2 Cl5 2.116(2) .
Al2 Cl6 2.127(2) .
Al2 Cl4 2.139(2) .
