#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027265.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_7027265
loop_
_publ_author_name
'Ho, Kin-Ying'
'Yu, Wing-Yiu'
'Cheung, Kung-Kai'
'Che, Chi-Ming'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Blue luminescent zinc(II) complexes with polypyridylamine ligands:
 crystal structures and luminescence properties
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1581
_journal_paper_doi               10.1039/a900504h
_journal_year                    1999
_chemical_formula_moiety         'C14 H15 N3 O4 Zn '
_chemical_formula_sum            'C14 H15 N3 O4 Zn'
_chemical_formula_weight         354.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Fri Jan 15 10:30:58 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 102.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.310(2)
_cell_length_b                   8.339(2)
_cell_length_c                   17.935(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1505.8(5)
_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    ' DIRDIF92 (PATTY) '
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       'MAR IPDS'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       IPDS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2929
_diffrn_reflns_theta_max         25.56
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.935
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.0220
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0557
_reflns_number_observed          2326
_reflns_number_total             2929
_reflns_observed_criterion       3.00
_cod_data_source_file            900504hsup1.cif
_cod_data_source_block           (Cpd_1a)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C14 H15 N3 O4 Zn '
_cod_database_code               7027265
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +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
Zn(1) 0.18644(3) 0.09947(4) 0.09443(2) 0.0376 Uij
O(1) 0.0622(3) 0.0229(3) 0.1710(2) 0.0684 Uij
O(2) 0.0168(3) 0.2397(3) 0.1056(1) 0.0749 Uij
O(3) 0.3185(2) 0.2131(3) 0.1712(1) 0.0505 Uij
O(4) 0.4799(3) 0.1375(3) 0.1173(2) 0.0696 Uij
N(1) 0.1896(2) 0.1741(3) -0.0144(1) 0.0383 Uij
N(2) 0.3337(2) -0.0369(3) -0.0330(1) 0.0421 Uij
N(3) 0.2364(2) -0.1264(3) 0.0673(1) 0.0376 Uij
C(1) -0.0048(3) 0.1469(4) 0.1557(2) 0.0497 Uij
C(2) -0.1090(3) 0.1886(5) 0.1993(2) 0.0602 Uij
C(3) 0.4392(3) 0.2129(3) 0.1664(2) 0.0418 Uij
C(4) 0.5311(4) 0.3146(5) 0.2229(2) 0.0748 Uij
C(5) 0.1234(3) 0.3090(4) -0.0422(2) 0.0477 Uij
C(6) 0.1355(4) 0.3816(4) -0.1080(2) 0.0575 Uij
C(7) 0.2218(4) 0.3150(4) -0.1494(2) 0.0576 Uij
C(8) 0.2893(3) 0.1776(4) -0.1231(2) 0.0525 Uij
C(9) 0.2691(3) 0.1069(3) -0.0556(2) 0.0395 Uij
C(10) 0.3100(3) -0.1542(3) 0.0156(2) 0.0386 Uij
C(11) 0.3657(3) -0.3068(4) 0.0089(2) 0.0516 Uij
C(12) 0.3400(4) -0.4290(4) 0.0541(2) 0.0597 Uij
C(13) 0.2585(4) -0.4020(3) 0.1054(2) 0.0543 Uij
C(14) 0.2101(3) -0.2523(4) 0.1100(2) 0.0447 Uij
H(1) 0.391(4) -0.068(4) -0.060(2) 0.0623 Uij
H(2) -0.0864 0.2875 0.2253 0.0730 Uij
H(3) -0.1924 0.1990 0.1648 0.0730 Uij
H(4) -0.1135 0.1066 0.2352 0.0730 Uij
H(5) 0.5298 0.2809 0.2732 0.0898 Uij
H(6) 0.6187 0.3062 0.2145 0.0898 Uij
H(7) 0.5031 0.4239 0.2166 0.0898 Uij
H(8) 0.0649 0.3552 -0.0142 0.0576 Uij
H(9) 0.0866 0.4759 -0.1251 0.0690 Uij
H(10) 0.2338 0.3643 -0.1952 0.0700 Uij
H(11) 0.3487 0.1307 -0.1505 0.0633 Uij
H(12) 0.4201 -0.3241 -0.0268 0.0620 Uij
H(13) 0.3779 -0.5320 0.0508 0.0715 Uij
H(14) 0.2380 -0.4863 0.1368 0.0646 Uij
H(15) 0.1543 -0.2341 0.1447 0.0533 Uij
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
C 0 56 0.003 0.002 'International Tables'
H 0 60 0.000 0.000 'International Tables'
N 0 12 0.006 0.003 'International Tables'
O 0 16 0.011 0.006 'International Tables'
Zn 0 4 0.284 1.430 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Zn(1) O(2) 59.81(9) yes
O(1) Zn(1) O(3) 96.51(10) yes
O(1) Zn(1) N(1) 145.5(1) yes
O(1) Zn(1) N(3) 95.36(9) yes
O(2) Zn(1) O(3) 97.3(1) yes
O(2) Zn(1) N(1) 95.93(9) yes
O(2) Zn(1) N(3) 141.0(1) yes
O(3) Zn(1) N(1) 111.72(9) yes
O(3) Zn(1) N(3) 116.21(9) yes
N(1) Zn(1) N(3) 89.78(9) yes
Zn(1) O(1) C(1) 89.5(2) yes
Zn(1) O(2) C(1) 90.2(2) yes
Zn(1) O(3) C(3) 119.7(2) yes
Zn(1) N(1) C(5) 119.4(2) yes
Zn(1) N(1) C(9) 122.3(2) yes
C(5) N(1) C(9) 117.6(2) yes
C(9) N(2) C(10) 131.5(2) yes
Zn(1) N(3) C(10) 122.4(2) yes
Zn(1) N(3) C(14) 119.1(2) yes
C(10) N(3) C(14) 117.8(2) yes
O(1) C(1) O(2) 120.1(3) yes
O(1) C(1) C(2) 120.3(3) yes
O(2) C(1) C(2) 119.5(3) yes
O(3) C(3) O(4) 122.8(3) yes
O(3) C(3) C(4) 116.3(3) yes
O(4) C(3) C(4) 120.8(3) yes
N(1) C(5) C(6) 123.9(3) yes
C(5) C(6) C(7) 118.4(3) yes
C(6) C(7) C(8) 119.1(3) yes
C(7) C(8) C(9) 119.4(3) yes
N(1) C(9) N(2) 120.8(2) yes
N(1) C(9) C(8) 121.5(3) yes
N(2) C(9) C(8) 117.7(3) yes
N(2) C(10) N(3) 121.6(2) yes
N(2) C(10) C(11) 117.3(3) yes
N(3) C(10) C(11) 121.1(3) yes
C(10) C(11) C(12) 119.2(3) yes
C(11) C(12) C(13) 119.7(3) yes
C(12) C(13) C(14) 118.2(3) yes
N(3) C(14) C(13) 123.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) O(1) 2.166(2) yes
Zn(1) O(2) 2.149(2) yes
Zn(1) O(3) 1.960(2) yes
Zn(1) N(1) 2.055(2) yes
Zn(1) N(3) 2.039(2) yes
O(1) C(1) 1.241(4) yes
O(2) C(1) 1.242(4) yes
O(3) C(3) 1.266(3) yes
O(4) C(3) 1.228(3) yes
N(1) C(5) 1.354(4) yes
N(1) C(9) 1.339(4) yes
N(2) C(9) 1.389(4) yes
N(2) C(10) 1.368(4) yes
N(3) C(10) 1.338(3) yes
N(3) C(14) 1.362(4) yes
C(1) C(2) 1.500(4) yes
C(3) C(4) 1.493(5) yes
C(5) C(6) 1.356(4) yes
C(6) C(7) 1.390(5) yes
C(7) C(8) 1.370(5) yes
C(8) C(9) 1.401(4) yes
C(10) C(11) 1.411(4) yes
C(11) C(12) 1.363(5) yes
C(12) C(13) 1.390(5) yes
C(13) C(14) 1.353(4) yes
