#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/43/2214360.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2214360
loop_
_publ_author_name
'Kun-Hua Lin'
'Fei-Fei Zhang'
'Zhe-Yin Yu'
_publ_section_title
;
 Bis[4-(dimethylamino)pyridine-κN]bis(salicylato-κO)zinc(II)
;
_journal_coeditor_code           OM2121
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1930
_journal_page_last               m1930
_journal_paper_doi               10.1107/S1600536807028322
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C7 H5 O3)2 (C7 H10 N2)2]'
_chemical_formula_moiety         'C28 H30 N4 O6 Zn'
_chemical_formula_sum            'C28 H30 N4 O6 Zn'
_chemical_formula_weight         583.93
_chemical_name_systematic
;
Bis[4-(dimethylamino)pyridine-κN]bis(salicylato-κO)zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.583(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.961(2)
_cell_length_b                   7.5009(9)
_cell_length_c                   18.488(2)
_cell_measurement_reflns_used    2692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.21
_cell_volume                     2762.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'φ and ω'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.8347
_exptl_absorpt_correction_T_min  0.7663
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0463P)²+3.8555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                2032
_reflns_number_total             2419
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2121.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214360
_cod_database_fobs_code          2214360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.0000 0.58617(6) 0.2500 0.05591(19) Uani d S 1
C C1 0.15627(14) 0.2514(4) 0.31399(16) 0.0536(7) Uani d . 1
C C2 0.19655(18) 0.2440(5) 0.37794(17) 0.0682(9) Uani d . 1
C C3 0.24291(17) 0.1075(5) 0.38911(19) 0.0709(9) Uani d . 1
H H3 0.2699 0.1028 0.4319 0.085 Uiso calc R 1
C C4 0.24888(16) -0.0184(5) 0.3378(2) 0.0734(9) Uani d . 1
H H4 0.2803 -0.1091 0.3456 0.088 Uiso calc R 1
C C5 0.20952(17) -0.0147(5) 0.2746(2) 0.0783(10) Uani d . 1
H H5 0.2138 -0.1026 0.2397 0.094 Uiso calc R 1
C C6 0.16372(15) 0.1199(4) 0.26335(18) 0.0642(8) Uani d . 1
H H6 0.1370 0.1223 0.2203 0.077 Uiso calc R 1
C C7 0.10649(19) 0.3990(5) 0.3030(3) 0.0789(10) Uani d . 1
C C8 -0.01148(16) 0.9075(4) 0.15743(17) 0.0649(8) Uani d . 1
H H8 -0.0528 0.9157 0.1778 0.078 Uiso calc R 1
C C9 0.00609(16) 1.0410(4) 0.11356(16) 0.0625(8) Uani d . 1
H H9 -0.0228 1.1372 0.1051 0.075 Uiso calc R 1
C C10 0.06755(15) 1.0362(4) 0.08056(14) 0.0532(7) Uani d . 1
C C11 0.10614(15) 0.8820(4) 0.09559(16) 0.0566(7) Uani d . 1
H H11 0.1466 0.8665 0.0740 0.068 Uiso calc R 1
C C12 0.08467(14) 0.7553(4) 0.14149(15) 0.0543(7) Uani d . 1
H H12 0.1122 0.6570 0.1510 0.065 Uiso calc R 1
C C13 0.0484(2) 1.3291(5) 0.0261(2) 0.0835(11) Uani d . 1
H H13A 0.0519 1.4051 0.0670 0.100 Uiso d R 1
H H13B 0.0638 1.3916 -0.0158 0.100 Uiso d R 1
H H13C 0.0013 1.2988 0.0151 0.100 Uiso d R 1
C C14 0.1501(2) 1.1575(6) 0.0028(2) 0.0967(13) Uani d . 1
H H14A 0.1476 1.0874 -0.0415 0.116 Uiso d R 1
H H14B 0.1679 1.2744 -0.0092 0.116 Uiso d R 1
H H14C 0.1871 1.1006 0.0343 0.116 Uiso d R 1
N N1 0.02661(12) 0.7628(3) 0.17384(12) 0.0555(6) Uani d . 1
N N2 0.08845(14) 1.1690(4) 0.03907(14) 0.0683(7) Uani d . 1
O O1 0.07388(13) 0.4073(3) 0.24406(18) 0.0930(8) Uani d . 1
O O2 0.09803(19) 0.5057(5) 0.3525(2) 0.1405(14) Uani d . 1
O O3 0.1925(2) 0.3681(5) 0.43048(16) 0.1324(13) Uani d . 1
H H3A 0.1616 0.4356 0.4193 0.159 Uiso d R 1
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'
Zn Zn 0.2839 1.4301 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Zn1 O1 2 . 95.82(15)
O1 Zn1 N1 2 . 134.57(12)
O1 Zn1 N1 . . 100.02(10)
O1 Zn1 N1 2 2 100.02(10)
O1 Zn1 N1 . 2 134.57(12)
N1 Zn1 N1 . 2 98.43(14)
C6 C1 C2 . . 118.0(3)
C6 C1 C7 . . 122.6(3)
C2 C1 C7 . . 119.4(3)
O3 C2 C3 . . 118.1(3)
O3 C2 C1 . . 121.8(3)
C3 C2 C1 . . 120.1(3)
C4 C3 C2 . . 120.0(3)
C4 C3 H3 . . 120.0
C2 C3 H3 . . 120.0
C3 C4 C5 . . 121.1(3)
C3 C4 H4 . . 119.5
C5 C4 H4 . . 119.5
C4 C5 C6 . . 119.1(3)
C4 C5 H5 . . 120.4
C6 C5 H5 . . 120.4
C5 C6 C1 . . 121.7(3)
C5 C6 H6 . . 119.1
C1 C6 H6 . . 119.1
O1 C7 O2 . . 122.1(4)
O1 C7 C1 . . 117.9(4)
O2 C7 C1 . . 120.0(4)
N1 C8 C9 . . 124.6(3)
N1 C8 H8 . . 117.7
C9 C8 H8 . . 117.7
C8 C9 C10 . . 120.6(3)
C8 C9 H9 . . 119.7
C10 C9 H9 . . 119.7
N2 C10 C9 . . 122.8(3)
N2 C10 C11 . . 122.5(3)
C9 C10 C11 . . 114.7(3)
C12 C11 C10 . . 120.5(3)
C12 C11 H11 . . 119.8
C10 C11 H11 . . 119.8
N1 C12 C11 . . 124.4(3)
N1 C12 H12 . . 117.8
C11 C12 H12 . . 117.8
N2 C13 H13A . . 110.7
N2 C13 H13B . . 109.4
H13A C13 H13B . . 109.7
N2 C13 H13C . . 110.7
H13A C13 H13C . . 109.2
H13B C13 H13C . . 107.1
N2 C14 H14A . . 115.1
N2 C14 H14B . . 112.7
H14A C14 H14B . . 107.2
N2 C14 H14C . . 111.9
H14A C14 H14C . . 104.8
H14B C14 H14C . . 104.4
C12 N1 C8 . . 115.2(3)
C12 N1 Zn1 . . 123.7(2)
C8 N1 Zn1 . . 120.88(19)
C10 N2 C14 . . 121.9(3)
C10 N2 C13 . . 121.4(3)
C14 N2 C13 . . 116.7(3)
C7 O1 Zn1 . . 109.6(3)
C2 O3 H3A . . 108.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O1 2 2.002(3)
Zn1 O1 . 2.002(3)
Zn1 N1 . 2.028(2)
Zn1 N1 2 2.028(2)
C1 C6 . 1.375(4)
C1 C2 . 1.389(4)
C1 C7 . 1.493(5)
C2 O3 . 1.351(4)
C2 C3 . 1.387(5)
C3 C4 . 1.349(5)
C3 H3 . 0.9300
C4 C5 . 1.367(5)
C4 H4 . 0.9300
C5 C6 . 1.369(5)
C5 H5 . 0.9300
C6 H6 . 0.9300
C7 O1 . 1.235(5)
C7 O2 . 1.236(5)
C8 N1 . 1.349(4)
C8 C9 . 1.349(4)
C8 H8 . 0.9300
C9 C10 . 1.404(4)
C9 H9 . 0.9300
C10 N2 . 1.340(4)
C10 C11 . 1.408(4)
C11 C12 . 1.361(4)
C11 H11 . 0.9300
C12 N1 . 1.338(3)
C12 H12 . 0.9300
C13 N2 . 1.454(4)
C13 H13A . 0.9460
C13 H13B . 0.9719
C13 H13C . 0.9775
C14 N2 . 1.440(4)
C14 H14A . 0.9714
C14 H14B . 0.9769
C14 H14C . 1.0073
O3 H3A . 0.8156
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3A O2 0.82 1.79 2.522(5) 148 y
