#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008085.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_7008085
loop_
_publ_author_name
'Yang, Xiaoping'
'Jones, Richard A.'
'Lynch, Vince'
'Oye, Michael M.'
'Holmes, Archie L.'
_publ_section_title
;
 Synthesis and near infrared luminescence of a tetrametallic Zn2Yb2
 architecture from a trinuclear Zn3L2 Schiff base complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              849
_journal_page_last               851
_journal_paper_doi               10.1039/b416695g
_journal_year                    2005
_chemical_formula_sum            'C21 H21 Br2 Cl2 N3 O5 Yb Zn'
_chemical_formula_weight         864.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.71(3)
_cell_angle_beta                 108.26(3)
_cell_angle_gamma                112.82(3)
_cell_formula_units_Z            2
_cell_length_a                   11.263(2)
_cell_length_b                   12.000(2)
_cell_length_c                   12.366(3)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_volume                     1347.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  CCD
_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  0.1236
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8620
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    7.542
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.475
_refine_ls_shift/su_mean         0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1992P)²+47.9765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                2599
_reflns_number_total             4493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416695g.txt
_cod_data_source_block           Complex-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1347.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Yb1 Yb 1.92492(4) 1.85203(4) 1.02557(4) 0.03587(15) Uani 1 1 d . . .
Zn1 Zn 1.78756(11) 1.57872(11) 0.75917(11) 0.0366(4) Uani 1 1 d . . .
Cl1 Cl 1.9051(4) 1.8022(4) 1.2143(4) 0.0842(14) Uani 1 1 d . . .
Cl2 Cl 1.8554(2) 1.6940(3) 0.6442(2) 0.0427(9) Uani 1 1 d . . .
Br1 Br 2.52037(11) 1.69234(11) 1.13649(11) 0.0502(4) Uani 1 1 d . . .
Br2 Br 1.16224(10) 1.68915(11) 0.70266(11) 0.0504(4) Uani 1 1 d . . .
N1 N 1.8566(8) 1.4437(8) 0.7436(9) 0.044(3) Uani 1 1 d . . .
N2 N 1.5745(8) 1.4489(9) 0.6480(8) 0.042(3) Uani 1 1 d . . .
O1 O 2.1717(7) 1.8908(7) 1.1255(7) 0.050(3) Uani 1 1 d . . .
O2 O 1.9557(7) 1.6849(6) 0.9326(6) 0.040(2) Uani 1 1 d . . .
O3 O 1.7217(6) 1.6843(6) 0.8623(6) 0.033(2) Uani 1 1 d . . .
O4 O 1.7146(7) 1.8769(6) 0.9947(7) 0.043(3) Uani 1 1 d . . .
O5 O 2.0362(6) 2.0635(5) 1.1088(5) 0.0293(19) Uani 1 1 d . . .
C1 C 2.2790(11) 1.9932(12) 1.2461(13) 0.060(5) Uani 1 1 d . . .
H1A H 2.3673 1.9907 1.2666 0.090 Uiso 1 1 calc R . .
H1B H 2.2458 1.9793 1.3072 0.090 Uiso 1 1 calc R . .
H1C H 2.2950 2.0772 1.2444 0.090 Uiso 1 1 calc R . .
C2 C 2.1972(9) 1.7902(9) 1.0831(8) 0.030(3) Uani 1 1 d . . .
C3 C 2.3295(10) 1.7968(9) 1.1273(10) 0.041(3) Uani 1 1 d . . .
H3A H 2.4091 1.8713 1.1929 0.049 Uiso 1 1 calc R . .
C4 C 2.3421(11) 1.6879(12) 1.0710(10) 0.055(4) Uani 1 1 d . . .
C5 C 2.2271(10) 1.5788(10) 0.9785(9) 0.038(3) Uani 1 1 d . . .
H5A H 2.2343 1.5043 0.9502 0.045 Uiso 1 1 calc R . .
C6 C 2.0943(10) 1.5761(11) 0.9234(11) 0.046(4) Uani 1 1 d . . .
C7 C 2.0774(8) 1.6786(9) 0.9762(10) 0.042(4) Uani 1 1 d . . .
C8 C 1.9747(11) 1.4567(11) 0.8149(9) 0.046(4) Uani 1 1 d . . .
H8A H 1.9873 1.3838 0.7972 0.055 Uiso 1 1 calc R . .
C9 C 1.7764(10) 1.3235(11) 0.6319(12) 0.050(5) Uani 1 1 d . . .
H9A H 1.8095 1.2623 0.6468 0.060 Uiso 1 1 calc R . .
H9B H 1.7948 1.3439 0.5652 0.060 Uiso 1 1 calc R . .
C10 C 1.6130(10) 1.2584(11) 0.5928(10) 0.070(4) Uani 1 1 d . . .
H10B H 1.5684 1.1710 0.5301 0.084 Uiso 1 1 calc R . .
H10A H 1.5987 1.2475 0.6640 0.084 Uiso 1 1 calc R . .
C11 C 1.5337(10) 1.3230(9) 0.5446(12) 0.045(4) Uani 1 1 d . . .
H11A H 1.4313 1.2632 0.5091 0.054 Uiso 1 1 calc R . .
H11B H 1.5554 1.3450 0.4796 0.054 Uiso 1 1 calc R . .
C12 C 1.4671(12) 1.4635(9) 0.6429(8) 0.045(4) Uani 1 1 d . . .
H12A H 1.3768 1.3966 0.5824 0.054 Uiso 1 1 calc R . .
C13 C 1.4740(10) 1.5720(10) 0.7210(9) 0.037(3) Uani 1 1 d . . .
C14 C 1.3381(10) 1.5749(9) 0.6858(10) 0.039(3) Uani 1 1 d . . .
H14A H 1.2537 1.5037 0.6213 0.047 Uiso 1 1 calc R . .
C15 C 1.3369(11) 1.6836(10) 0.7492(11) 0.047(4) Uani 1 1 d . . .
C16 C 1.4560(11) 1.7786(10) 0.8559(8) 0.042(3) Uani 1 1 d . . .
H16A H 1.4467 1.8412 0.9067 0.050 Uiso 1 1 calc R . .
C17 C 1.5884(10) 1.7863(11) 0.8918(9) 0.042(4) Uani 1 1 d . . .
C18 C 1.5963(10) 1.6795(11) 0.8286(10) 0.041(4) Uani 1 1 d . . .
C19 C 1.7122(10) 1.9843(9) 1.0700(11) 0.047(4) Uani 1 1 d . . .
H19A H 1.6167 1.9722 1.0375 0.070 Uiso 1 1 calc R . .
H19B H 1.7772 2.0648 1.0699 0.070 Uiso 1 1 calc R . .
H19C H 1.7411 1.9882 1.1531 0.070 Uiso 1 1 calc R . .
N3 N 2.6291(13) 2.0330(10) 1.3830(14) 0.091(6) Uani 1 1 d . . .
C20 C 2.8880(15) 2.070(2) 1.440(2) 0.183(10) Uani 1 1 d . . .
H20A H 2.9087 2.0043 1.4589 0.274 Uiso 1 1 calc R . .
H20B H 2.9493 2.1524 1.5097 0.274 Uiso 1 1 calc R . .
H20C H 2.9044 2.0791 1.3698 0.274 Uiso 1 1 calc R . .
C21 C 2.7419(15) 2.0317(17) 1.4116(17) 0.111(7) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
O5 Yb1 O5 69.0(3) . 2_997 ?
O5 Yb1 O3 139.6(3) . . ?
O5 Yb1 O3 85.9(2) 2_997 . ?
O5 Yb1 O2 139.8(3) . . ?
O5 Yb1 O2 88.9(3) 2_997 . ?
O3 Yb1 O2 66.7(2) . . ?
O5 Yb1 O4 83.0(2) . . ?
O5 Yb1 O4 92.2(3) 2_997 . ?
O3 Yb1 O4 66.3(2) . . ?
O2 Yb1 O4 132.8(2) . . ?
O5 Yb1 O1 81.4(3) . . ?
O5 Yb1 O1 93.9(3) 2_997 . ?
O3 Yb1 O1 133.2(3) . . ?
O2 Yb1 O1 66.6(2) . . ?
O4 Yb1 O1 159.9(2) . . ?
O5 Yb1 Cl1 99.3(2) . . ?
O5 Yb1 Cl1 168.27(17) 2_997 . ?
O3 Yb1 Cl1 103.9(2) . . ?
O2 Yb1 Cl1 100.8(2) . . ?
O4 Yb1 Cl1 86.0(2) . . ?
O1 Yb1 Cl1 84.2(2) . . ?
O5 Yb1 C18 123.4(3) . . ?
O5 Yb1 C18 87.3(3) 2_997 . ?
O3 Yb1 C18 20.2(3) . . ?
O2 Yb1 C18 86.8(3) . . ?
O4 Yb1 C18 46.1(3) . . ?
O1 Yb1 C18 153.3(3) . . ?
Cl1 Yb1 C18 99.7(3) . . ?
O5 Yb1 Zn1 145.18(19) . . ?
O5 Yb1 Zn1 76.25(15) 2_997 . ?
O3 Yb1 Zn1 35.4(2) . . ?
O2 Yb1 Zn1 34.28(16) . . ?
O4 Yb1 Zn1 100.78(15) . . ?
O1 Yb1 Zn1 99.30(19) . . ?
Cl1 Yb1 Zn1 115.47(10) . . ?
C18 Yb1 Zn1 55.1(2) . . ?
O5 Yb1 Yb1 34.88(18) . 2_997 ?
O5 Yb1 Yb1 34.11(15) 2_997 2_997 ?
O3 Yb1 Yb1 114.4(2) . 2_997 ?
O2 Yb1 Yb1 116.6(2) . 2_997 ?
O4 Yb1 Yb1 87.16(19) . 2_997 ?
O1 Yb1 Yb1 87.2(2) . 2_997 ?
Cl1 Yb1 Yb1 134.16(9) . 2_997 ?
C18 Yb1 Yb1 107.6(2) . 2_997 ?
Zn1 Yb1 Yb1 110.34(4) . 2_997 ?
N2 Zn1 N1 96.6(4) . . ?
N2 Zn1 O2 149.5(4) . . ?
N1 Zn1 O2 87.1(3) . . ?
N2 Zn1 O3 86.7(3) . . ?
N1 Zn1 O3 146.2(4) . . ?
O2 Zn1 O3 74.2(3) . . ?
N2 Zn1 Cl2 103.6(3) . . ?
N1 Zn1 Cl2 106.9(3) . . ?
O2 Zn1 Cl2 104.3(2) . . ?
O3 Zn1 Cl2 104.9(2) . . ?
N2 Zn1 Yb1 125.2(3) . . ?
N1 Zn1 Yb1 125.6(2) . . ?
O2 Zn1 Yb1 39.0(2) . . ?
O3 Zn1 Yb1 38.62(14) . . ?
Cl2 Zn1 Yb1 96.07(8) . . ?
C8 N1 C9 111.9(11) . . ?
C8 N1 Zn1 127.5(8) . . ?
C9 N1 Zn1 120.0(8) . . ?
C12 N2 C11 113.2(7) . . ?
C12 N2 Zn1 128.3(7) . . ?
C11 N2 Zn1 118.0(7) . . ?
C2 O1 C1 116.3(9) . . ?
C2 O1 Yb1 117.5(4) . . ?
C1 O1 Yb1 123.6(8) . . ?
C7 O2 Zn1 127.5(7) . . ?
C7 O2 Yb1 124.3(5) . . ?
Zn1 O2 Yb1 106.7(4) . . ?
C18 O3 Zn1 128.6(6) . . ?
C18 O3 Yb1 123.3(6) . . ?
Zn1 O3 Yb1 106.0(3) . . ?
C17 O4 C19 116.1(9) . . ?
C17 O4 Yb1 118.2(7) . . ?
C19 O4 Yb1 125.5(5) . . ?
Yb1 O5 Yb1 111.0(3) . 2_997 ?
O1 C2 C3 124.8(7) . . ?
O1 C2 C7 114.8(9) . . ?
C3 C2 C7 120.1(10) . . ?
C2 C3 C4 118.9(8) . . ?
C5 C4 C3 120.9(12) . . ?
C5 C4 Br1 119.8(11) . . ?
C3 C4 Br1 119.2(6) . . ?
C4 C5 C6 120.5(12) . . ?
C7 C6 C5 119.8(8) . . ?
C7 C6 C8 122.1(11) . . ?
C5 C6 C8 118.0(12) . . ?
O2 C7 C6 124.5(8) . . ?
O2 C7 C2 116.4(10) . . ?
C6 C7 C2 119.1(9) . . ?
N1 C8 C6 126.6(13) . . ?
N1 C9 C10 111.6(11) . . ?
C11 C10 C9 119.2(10) . . ?
C10 C11 N2 110.9(9) . . ?
N2 C12 C13 125.3(8) . . ?
C12 C13 C18 128.0(11) . . ?
C12 C13 C14 115.0(8) . . ?
C18 C13 C14 117.0(10) . . ?
C15 C14 C13 119.4(8) . . ?
C14 C15 C16 119.6(12) . . ?
C14 C15 Br2 119.7(6) . . ?
C16 C15 Br2 120.1(10) . . ?
C15 C16 C17 123.6(12) . . ?
O4 C17 C16 128.8(11) . . ?
O4 C17 C18 112.5(10) . . ?
C16 C17 C18 117.9(8) . . ?
O3 C18 C17 118.9(7) . . ?
O3 C18 C13 119.7(11) . . ?
C17 C18 C13 121.1(10) . . ?
O3 C18 Yb1 36.4(4) . . ?
C17 C18 Yb1 82.5(5) . . ?
C13 C18 Yb1 156.1(9) . . ?
N3 C21 C20 161(2) . . ?
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
Yb1 O5 2.155(6) . ?
Yb1 O5 2.198(7) 2_997 ?
Yb1 O3 2.261(5) . ?
Yb1 O2 2.289(8) . ?
Yb1 O4 2.425(9) . ?
Yb1 O1 2.462(8) . ?
Yb1 Cl1 2.587(5) . ?
Yb1 C18 3.179(9) . ?
Yb1 Zn1 3.481(2) . ?
Yb1 Yb1 3.5878(15) 2_997 ?
Zn1 N2 2.041(7) . ?
Zn1 N1 2.049(11) . ?
Zn1 O2 2.047(6) . ?
Zn1 O3 2.096(8) . ?
Zn1 Cl2 2.291(4) . ?
Br1 C4 1.889(13) . ?
Br2 C15 1.901(13) . ?
N1 C8 1.271(15) . ?
N1 C9 1.461(13) . ?
N2 C12 1.272(18) . ?
N2 C11 1.540(15) . ?
O1 C2 1.379(15) . ?
O1 C1 1.452(13) . ?
O2 C7 1.345(13) . ?
O3 C18 1.314(13) . ?
O4 C17 1.371(10) . ?
O4 C19 1.430(14) . ?
O5 Yb1 2.198(7) 2_997 ?
C2 C3 1.380(15) . ?
C2 C7 1.437(10) . ?
C3 C4 1.420(19) . ?
C4 C5 1.341(12) . ?
C5 C6 1.420(17) . ?
C6 C7 1.371(18) . ?
C6 C8 1.481(12) . ?
C9 C10 1.546(15) . ?
C10 C11 1.471(19) . ?
C12 C13 1.398(17) . ?
C13 C18 1.432(11) . ?
C13 C14 1.471(16) . ?
C14 C15 1.373(17) . ?
C15 C16 1.372(11) . ?
C16 C17 1.375(17) . ?
C17 C18 1.397(18) . ?
N3 C21 1.22(2) . ?
C20 C21 1.42(2) . ?
