#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/06/7050680.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_7050680
loop_
_publ_author_name
'Wong, Wai-Kwok'
'Liang, Hongze'
'Wong, Wai-Yeung'
'Cai, Zongwei'
'Li, King-Fai'
'Cheah, Kok-Wai'
_publ_section_title
;
 Synthesis and near-infrared luminescence of 3d-4f bi-metallic Schiff
 base complexes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              275
_journal_paper_doi               10.1039/b104175b
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C18 H20 Ho N5 O14 Zn '
_chemical_formula_sum            'C18 H20 Ho N5 O14 Zn'
_chemical_formula_weight         760.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Jan  8 17:53:34 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.810(2)
_cell_length_b                   19.273(2)
_cell_length_c                   16.189(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      13.2
_cell_volume                     2435.3(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.09447
_diffrn_orient_matrix_UB_12      -0.03476
_diffrn_orient_matrix_UB_13      -0.00382
_diffrn_orient_matrix_UB_21      0.08654
_diffrn_orient_matrix_UB_22      0.03801
_diffrn_orient_matrix_UB_23      0.00665
_diffrn_orient_matrix_UB_31      0.00098
_diffrn_orient_matrix_UB_32      -0.00628
_diffrn_orient_matrix_UB_33      0.06133
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.82
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3603
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        -1.55
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_description       block
_exptl_crystal_F_000             1488.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0367
_reflns_number_observed          2563
_reflns_number_total             3322
_reflns_observed_criterion       1.50
_cod_data_source_file            b104175b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 59 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2435.2(7)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C18 H20 Ho N5 O14 Zn '
_cod_database_code               7050680
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_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_calc_flag
_atom_site_calc_attached_atom
Ho 0.05564(4) 0.16325(2) 0.71411(2) 0.0299(1) Uani ? ?
Zn 0.1824(1) 0.31493(4) 0.81089(5) 0.0315(2) Uani ? ?
O(1) 0.0658(7) 0.2095(3) 0.5680(3) 0.042(2) Uani ? ?
O(2) 0.1018(6) 0.2786(2) 0.6999(3) 0.032(1) Uani ? ?
O(3) 0.0931(7) 0.2184(2) 0.8389(3) 0.036(2) Uani ? ?
O(4) -0.0450(6) 0.0980(2) 0.8358(3) 0.036(2) Uani ? ?
O(5) 0.4412(7) 0.2892(3) 0.8022(4) 0.058(2) Uani ? ?
O(6) 0.4494(10) 0.3977(4) 0.7815(5) 0.092(3) Uani ? ?
O(7) 0.6784(8) 0.3383(3) 0.7778(5) 0.077(3) Uani ? ?
O(8) 0.3618(7) 0.1636(3) 0.6900(3) 0.045(2) Uani ? ?
O(9) 0.2851(7) 0.0953(3) 0.7872(3) 0.047(2) Uani ? ?
O(10) 0.5533(7) 0.1090(3) 0.7648(4) 0.064(2) Uani ? ?
O(11) 0.1078(8) 0.0564(3) 0.6370(4) 0.055(2) Uani ? ?
O(12) -0.1536(7) 0.0878(3) 0.6450(4) 0.057(2) Uani ? ?
O(13) -0.0964(9) -0.0074(3) 0.5805(4) 0.067(2) Uani ? ?
O(14) -0.2198(6) 0.2094(3) 0.7185(4) 0.049(2) Uani ? ?
N(1) 0.0641(8) 0.4064(3) 0.7846(4) 0.037(2) Uani ? ?
N(2) 0.1400(8) 0.3457(3) 0.9287(4) 0.035(2) Uani ? ?
N(3) 0.5223(9) 0.3405(4) 0.7867(4) 0.044(2) Uani ? ?
N(4) 0.4038(8) 0.1220(3) 0.7475(5) 0.041(2) Uani ? ?
N(5) -0.0508(10) 0.0439(4) 0.6186(4) 0.044(2) Uani ? ?
C(1) 0.103(1) 0.1724(4) 0.4936(5) 0.050(3) Uani ? ?
C(2) 0.031(1) 0.2805(4) 0.5591(4) 0.037(2) Uani ? ?
C(3) -0.018(1) 0.3139(5) 0.4868(5) 0.050(3) Uani ? ?
C(4) -0.050(1) 0.3850(5) 0.4905(5) 0.051(3) Uani ? ?
C(5) -0.039(1) 0.4203(4) 0.5638(5) 0.044(3) Uani ? ?
C(6) 0.0123(9) 0.3869(4) 0.6370(5) 0.035(2) Uani ? ?
C(7) 0.0508(9) 0.3165(4) 0.6348(4) 0.032(2) Uani ? ?
C(8) 0.0105(10) 0.4274(4) 0.7133(5) 0.043(3) Uani ? ?
C(9) 0.033(1) 0.4488(4) 0.8587(5) 0.051(3) Uani ? ?
C(10) 0.145(1) 0.4211(4) 0.9317(5) 0.045(3) Uani ? ?
C(11) 0.0854(10) 0.3094(4) 0.9876(5) 0.037(2) Uani ? ?
C(12) 0.0478(10) 0.2358(4) 0.9845(4) 0.033(2) Uani ? ?
C(13) -0.006(1) 0.2036(4) 1.0576(5) 0.042(3) Uani ? ?
C(14) -0.062(1) 0.1373(5) 1.0584(5) 0.050(3) Uani ? ?
C(15) -0.079(1) 0.0997(4) 0.9855(5) 0.043(3) Uani ? ?
C(16) -0.0289(9) 0.1296(4) 0.9138(4) 0.033(2) Uani ? ?
C(17) 0.0413(8) 0.1961(4) 0.9115(4) 0.030(2) Uani ? ?
C(18) -0.071(2) 0.0238(5) 0.8349(6) 0.074(4) Uani ? ?
H(1) 0.1246 0.1250 0.5065 0.0600 Uani ? ?
H(2) 0.0077 0.1755 0.4556 0.0600 Uani ? ?
H(3) 0.2010 0.1920 0.4696 0.0600 Uani ? ?
H(4) -0.0299 0.2892 0.4361 0.0604 Uani ? ?
H(5) -0.0802 0.4094 0.4411 0.0609 Uani ? ?
H(6) -0.0661 0.4683 0.5649 0.0530 Uani ? ?
H(7) -0.0340 0.4732 0.7096 0.0518 Uani ? ?
H(8) 0.0609 0.4958 0.8481 0.0609 Uani ? ?
H(9) -0.0850 0.4457 0.8716 0.0609 Uani ? ?
H(10) 0.2593 0.4369 0.9270 0.0535 Uani ? ?
H(11) 0.1012 0.4370 0.9824 0.0535 Uani ? ?
H(12) 0.0677 0.3326 1.0384 0.0445 Uani ? ?
H(13) -0.0018 0.2293 1.1076 0.0508 Uani ? ?
H(14) -0.0905 0.1164 1.1092 0.0595 Uani ? ?
H(15) -0.1254 0.0540 0.9854 0.0511 Uani ? ?
H(16) -0.1717 0.0128 0.8632 0.0893 Uani ? ?
H(17) 0.0249 0.0017 0.8615 0.0893 Uani ? ?
H(18) -0.0822 0.0081 0.7793 0.0893 Uani ? ?
H(19) -0.2973 0.1652 0.7231 0.0518 Uani ? ?
H(20) -0.2512 0.2619 0.7424 0.0518 Uani ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn 0 4 0.284 1.430 'International Tables'
Ho 0 4 -0.218 4.678 'International Tables'
O 0 56 0.011 0.006 'International Tables'
N 0 20 0.006 0.003 'International Tables'
C 0 72 0.003 0.002 'International Tables'
H 0 80 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 0 -1
1 -3 4
3 -2 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Ho O(2) 63.2(2) ? ? ? yes
O(1) Ho O(3) 130.7(2) ? ? ? yes
O(1) Ho O(4) 159.9(2) ? ? ? yes
O(1) Ho O(8) 77.7(2) ? ? ? yes
O(1) Ho O(9) 125.8(2) ? ? ? yes
O(1) Ho O(11) 79.0(2) ? ? ? yes
O(1) Ho O(12) 79.8(2) ? ? ? yes
O(1) Ho O(14) 87.3(2) ? ? ? yes
O(2) Ho O(3) 67.6(2) ? ? ? yes
O(2) Ho O(4) 129.2(2) ? ? ? yes
O(2) Ho O(8) 79.7(2) ? ? ? yes
O(2) Ho O(9) 116.8(2) ? ? ? yes
O(2) Ho O(11) 138.0(2) ? ? ? yes
O(2) Ho O(12) 130.3(2) ? ? ? yes
O(2) Ho O(14) 77.2(2) ? ? ? yes
O(3) Ho O(4) 64.6(2) ? ? ? yes
O(3) Ho O(8) 92.5(2) ? ? ? yes
O(3) Ho O(9) 75.9(2) ? ? ? yes
O(3) Ho O(11) 145.1(2) ? ? ? yes
O(3) Ho O(12) 138.3(2) ? ? ? yes
O(3) Ho O(14) 83.4(2) ? ? ? yes
O(4) Ho O(8) 117.8(2) ? ? ? yes
O(4) Ho O(9) 66.4(2) ? ? ? yes
O(4) Ho O(11) 92.4(2) ? ? ? yes
O(4) Ho O(12) 80.6(2) ? ? ? yes
O(4) Ho O(14) 81.4(2) ? ? ? yes
O(8) Ho O(9) 51.8(2) ? ? ? yes
O(8) Ho O(11) 74.9(2) ? ? ? yes
O(8) Ho O(12) 125.1(2) ? ? ? yes
O(8) Ho O(14) 156.3(2) ? ? ? yes
O(9) Ho O(11) 70.7(2) ? ? ? yes
O(9) Ho O(12) 111.5(2) ? ? ? yes
O(9) Ho O(14) 146.9(2) ? ? ? yes
O(11) Ho O(12) 52.0(2) ? ? ? yes
O(11) Ho O(14) 120.4(2) ? ? ? yes
O(12) Ho O(14) 68.6(2) ? ? ? yes
O(2) Zn O(3) 77.4(2) ? ? ? yes
O(2) Zn O(5) 97.5(2) ? ? ? yes
O(2) Zn N(1) 89.4(2) ? ? ? yes
O(2) Zn N(2) 152.0(2) ? ? ? yes
O(3) Zn O(5) 97.9(2) ? ? ? yes
O(3) Zn N(1) 132.9(2) ? ? ? yes
O(3) Zn N(2) 89.4(2) ? ? ? yes
O(5) Zn N(1) 128.8(3) ? ? ? yes
O(5) Zn N(2) 108.7(2) ? ? ? yes
N(1) Zn N(2) 81.7(2) ? ? ? yes
Ho O(1) C(1) 128.4(5) ? ? ? yes
Ho O(1) C(2) 115.3(4) ? ? ? yes
C(1) O(1) C(2) 116.3(6) ? ? ? yes
Ho O(2) Zn 107.3(2) ? ? ? yes
Ho O(2) C(7) 125.0(4) ? ? ? yes
Zn O(2) C(7) 126.4(5) ? ? ? yes
Ho O(3) Zn 105.1(2) ? ? ? yes
Ho O(3) C(17) 126.6(4) ? ? ? yes
Zn O(3) C(17) 127.5(5) ? ? ? yes
Ho O(4) C(16) 118.2(4) ? ? ? yes
Ho O(4) C(18) 122.7(5) ? ? ? yes
C(16) O(4) C(18) 116.5(6) ? ? ? yes
Zn O(5) N(3) 109.6(5) ? ? ? yes
Ho O(8) N(4) 96.4(4) ? ? ? yes
Ho O(9) N(4) 94.3(4) ? ? ? yes
Ho O(11) N(5) 95.7(4) ? ? ? yes
Ho O(12) N(5) 97.6(5) ? ? ? yes
Zn N(1) C(8) 126.6(6) ? ? ? yes
Zn N(1) C(9) 113.4(5) ? ? ? yes
C(8) N(1) C(9) 119.9(7) ? ? ? yes
Zn N(2) C(10) 108.5(5) ? ? ? yes
Zn N(2) C(11) 127.9(5) ? ? ? yes
C(10) N(2) C(11) 122.3(7) ? ? ? yes
O(5) N(3) O(6) 119.9(8) ? ? ? yes
O(5) N(3) O(7) 121.7(8) ? ? ? yes
O(6) N(3) O(7) 118.4(8) ? ? ? yes
O(8) N(4) O(9) 117.3(6) ? ? ? yes
O(8) N(4) O(10) 121.5(7) ? ? ? yes
O(9) N(4) O(10) 121.2(7) ? ? ? yes
O(11) N(5) O(12) 114.7(6) ? ? ? yes
O(11) N(5) O(13) 122.3(7) ? ? ? yes
O(12) N(5) O(13) 123.0(8) ? ? ? yes
O(1) C(2) C(3) 126.1(7) ? ? ? yes
O(1) C(2) C(7) 112.0(6) ? ? ? yes
C(3) C(2) C(7) 121.9(8) ? ? ? yes
C(2) C(3) C(4) 117.8(8) ? ? ? yes
C(3) C(4) C(5) 121.3(8) ? ? ? yes
C(4) C(5) C(6) 121.0(8) ? ? ? yes
C(5) C(6) C(7) 119.0(7) ? ? ? yes
C(5) C(6) C(8) 117.4(7) ? ? ? yes
C(7) C(6) C(8) 123.4(7) ? ? ? yes
O(2) C(7) C(2) 116.1(7) ? ? ? yes
O(2) C(7) C(6) 125.0(7) ? ? ? yes
C(2) C(7) C(6) 118.9(7) ? ? ? yes
N(1) C(8) C(6) 125.5(7) ? ? ? yes
N(1) C(9) C(10) 108.9(7) ? ? ? yes
N(2) C(10) C(9) 107.8(6) ? ? ? yes
N(2) C(11) C(12) 125.9(7) ? ? ? yes
C(11) C(12) C(13) 117.8(7) ? ? ? yes
C(11) C(12) C(17) 124.2(7) ? ? ? yes
C(13) C(12) C(17) 117.5(7) ? ? ? yes
C(12) C(13) C(14) 122.0(8) ? ? ? yes
C(13) C(14) C(15) 120.5(8) ? ? ? yes
C(14) C(15) C(16) 118.6(8) ? ? ? yes
O(4) C(16) C(15) 124.1(7) ? ? ? yes
O(4) C(16) C(17) 113.5(6) ? ? ? yes
C(15) C(16) C(17) 122.4(7) ? ? ? yes
O(3) C(17) C(12) 124.3(7) ? ? ? yes
O(3) C(17) C(16) 116.9(7) ? ? ? yes
C(12) C(17) C(16) 118.7(7) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho O(1) 2.531(5) ? ? yes
Ho O(2) 2.266(5) ? ? yes
Ho O(3) 2.293(5) ? ? yes
Ho O(4) 2.487(5) ? ? yes
Ho O(8) 2.436(5) ? ? yes
Ho O(9) 2.485(5) ? ? yes
Ho O(11) 2.449(6) ? ? yes
Ho O(12) 2.431(6) ? ? yes
Ho O(14) 2.331(5) ? ? yes
Zn O(2) 2.009(4) ? ? yes
Zn O(3) 2.043(5) ? ? yes
Zn O(5) 2.091(6) ? ? yes
Zn N(1) 2.029(6) ? ? yes
Zn N(2) 2.035(6) ? ? yes
O(1) C(1) 1.440(9) ? ? yes
O(1) C(2) 1.402(9) ? ? yes
O(2) C(7) 1.331(8) ? ? yes
O(3) C(17) 1.328(8) ? ? yes
O(4) C(16) 1.404(8) ? ? yes
O(4) C(18) 1.444(10) ? ? yes
O(5) N(3) 1.206(9) ? ? yes
O(6) N(3) 1.242(9) ? ? yes
O(7) N(3) 1.233(9) ? ? yes
O(8) N(4) 1.263(8) ? ? yes
O(9) N(4) 1.256(8) ? ? yes
O(10) N(4) 1.217(8) ? ? yes
O(11) N(5) 1.287(8) ? ? yes
O(12) N(5) 1.252(8) ? ? yes
O(13) N(5) 1.212(8) ? ? yes
N(1) C(8) 1.280(9) ? ? yes
N(1) C(9) 1.479(10) ? ? yes
N(2) C(10) 1.456(10) ? ? yes
N(2) C(11) 1.268(10) ? ? yes
C(2) C(3) 1.38(1) ? ? yes
C(2) C(7) 1.41(1) ? ? yes
C(3) C(4) 1.39(1) ? ? yes
C(4) C(5) 1.37(1) ? ? yes
C(5) C(6) 1.39(1) ? ? yes
C(6) C(7) 1.39(1) ? ? yes
C(6) C(8) 1.46(1) ? ? yes
C(9) C(10) 1.54(1) ? ? yes
C(11) C(12) 1.45(1) ? ? yes
C(12) C(13) 1.41(1) ? ? yes
C(12) C(17) 1.406(10) ? ? yes
C(13) C(14) 1.35(1) ? ? yes
C(14) C(15) 1.39(1) ? ? yes
C(15) C(16) 1.37(1) ? ? yes
C(16) C(17) 1.39(1) ? ? yes
