#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102047.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_8102047
loop_
_publ_author_name
'Tang, L.'
'Li, D.-S.'
'Fu, F.'
'Li, J.'
'Zhao, X.-Z.'
'Wang, J.-W.'
_publ_section_title
;
Crystal structure of tetraaqua-bis(3-(3-acrylato)pyridyl-N)zinc(II), 
Zn(H₂O)₄(C₈H₆O₂N)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_page_last               442
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Zn(H2O)4(C8H6O2N)2
_chemical_formula_sum            'C16 H20 N2 O8 Zn'
_chemical_formula_weight         433.71
_chemical_name_systematic
; 
 tetraaqua-bis(3-(3-acrylato)pyridyl-N)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.693(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.249(3)
_cell_length_b                   7.0199(16)
_cell_length_c                   12.043(3)
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.338
_cell_measurement_theta_min      3.161
_cell_volume                     877.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4410
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0297
_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)+(0.0303P)²+0.6424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                1260
_reflns_number_total             1543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1876.cff
_cod_data_source_block           060514d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        877.3(4)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.5000 0.02462(16) Uani 1 2 c d S . .
N1 N 0.4443(2) 0.0534(3) 0.65166(19) 0.0265(5) Uani 1 4 e d . . .
O1 O -0.13337(18) 0.1543(3) 0.61062(17) 0.0376(5) Uani 1 4 e d . . .
O2 O -0.12932(17) 0.0133(3) 0.77747(16) 0.0295(4) Uani 1 4 e d . . .
O3 O 0.38317(17) -0.2455(3) 0.45424(16) 0.0316(5) Uani 1 4 e d . . .
H9 H 0.3895 -0.3251 0.4037 0.047 Uiso 1 4 e d R . .
H10 H 0.3034 -0.2187 0.4295 0.047 Uiso 1 4 e d R . .
O4 O 0.33991(17) 0.1645(3) 0.39398(16) 0.0313(5) Uani 1 4 e d . . .
H11 H 0.3532 0.2702 0.3664 0.047 Uiso 1 4 e d R . .
H12 H 0.2781 0.1133 0.3363 0.047 Uiso 1 4 e d R . .
C1 C 0.3193(3) 0.0663(4) 0.6342(2) 0.0271(6) Uani 1 4 e d . . .
H1 H 0.2589 0.0532 0.5559 0.033 Uiso 1 4 e calc R . .
C2 C 0.2738(2) 0.0977(4) 0.7243(2) 0.0250(6) Uani 1 4 e d . . .
C3 C 0.3651(3) 0.1213(4) 0.8409(2) 0.0290(6) Uani 1 4 e d . . .
H3A H 0.3398 0.1444 0.9045 0.035 Uiso 1 4 e calc R . .
C4 C 0.4940(3) 0.1098(4) 0.8599(2) 0.0301(6) Uani 1 4 e d . . .
H4A H 0.5566 0.1256 0.9369 0.036 Uiso 1 4 e calc R . .
C5 C 0.5296(3) 0.0749(4) 0.7647(2) 0.0280(6) Uani 1 4 e d . . .
H5 H 0.6169 0.0659 0.7795 0.034 Uiso 1 4 e calc R . .
C6 C -0.0738(3) 0.0848(4) 0.7123(2) 0.0255(6) Uani 1 4 e d . . .
C7 C 0.0696(3) 0.0817(4) 0.7611(2) 0.0281(6) Uani 1 4 e d . . .
H7 H 0.1148 0.0636 0.8432 0.034 Uiso 1 4 e calc R . .
C8 C 0.1340(3) 0.1040(4) 0.6908(2) 0.0278(6) Uani 1 4 e d . . .
H8 H 0.0846 0.1266 0.6100 0.033 Uiso 1 4 e calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O4 180.0 3_656 . ?
O4 Zn1 O3 89.35(7) 3_656 3_656 ?
O4 Zn1 O3 90.65(7) . 3_656 ?
O4 Zn1 O3 90.65(7) 3_656 . ?
O4 Zn1 O3 89.35(7) . . ?
O3 Zn1 O3 180.00(10) 3_656 . ?
O4 Zn1 N1 87.63(8) 3_656 3_656 ?
O4 Zn1 N1 92.37(8) . 3_656 ?
O3 Zn1 N1 90.45(8) 3_656 3_656 ?
O3 Zn1 N1 89.55(8) . 3_656 ?
O4 Zn1 N1 92.37(8) 3_656 . ?
O4 Zn1 N1 87.63(8) . . ?
O3 Zn1 N1 89.55(8) 3_656 . ?
O3 Zn1 N1 90.45(8) . . ?
N1 Zn1 N1 180.0 3_656 . ?
C5 N1 C1 116.7(2) . . ?
C5 N1 Zn1 123.11(18) . . ?
C1 N1 Zn1 120.20(18) . . ?
Zn1 O3 H9 120.6 . . ?
Zn1 O3 H10 112.2 . . ?
H9 O3 H10 105.2 . . ?
Zn1 O4 H11 118.6 . . ?
Zn1 O4 H12 120.2 . . ?
H11 O4 H12 105.2 . . ?
N1 C1 C2 124.7(2) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 117.2(2) . . ?
C1 C2 C8 118.1(2) . . ?
C3 C2 C8 124.7(2) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O1 C6 O2 123.5(2) . . ?
O1 C6 C7 119.0(2) . . ?
O2 C6 C7 117.6(2) . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C2 128.1(3) . . ?
C7 C8 H8 115.9 . . ?
C2 C8 H8 115.9 . . ?
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
Zn1 O4 2.1052(18) 3_656 ?
Zn1 O4 2.1052(18) . ?
Zn1 O3 2.1074(19) 3_656 ?
Zn1 O3 2.1074(19) . ?
Zn1 N1 2.180(2) 3_656 ?
Zn1 N1 2.180(2) . ?
N1 C5 1.337(3) . ?
N1 C1 1.342(3) . ?
O1 C6 1.246(3) . ?
O2 C6 1.280(3) . ?
O3 H9 0.8497 . ?
O3 H10 0.8498 . ?
O4 H11 0.8497 . ?
O4 H12 0.8497 . ?
C1 C2 1.383(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.393(4) . ?
C2 C8 1.466(4) . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.488(4) . ?
C7 C8 1.319(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn1 N1 C5 34.7(2) 3_656 . . . ?
O4 Zn1 N1 C5 -145.3(2) . . . . ?
O3 Zn1 N1 C5 -54.6(2) 3_656 . . . ?
O3 Zn1 N1 C5 125.4(2) . . . . ?
N1 Zn1 N1 C5 170(16) 3_656 . . . ?
O4 Zn1 N1 C1 -145.3(2) 3_656 . . . ?
O4 Zn1 N1 C1 34.7(2) . . . . ?
O3 Zn1 N1 C1 125.3(2) 3_656 . . . ?
O3 Zn1 N1 C1 -54.7(2) . . . . ?
N1 Zn1 N1 C1 -10(16) 3_656 . . . ?
C5 N1 C1 C2 -0.8(4) . . . . ?
Zn1 N1 C1 C2 179.3(2) . . . . ?
N1 C1 C2 C3 1.4(4) . . . . ?
N1 C1 C2 C8 -178.7(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C8 C2 C3 C4 179.3(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C1 N1 C5 C4 -0.4(4) . . . . ?
Zn1 N1 C5 C4 179.6(2) . . . . ?
C3 C4 C5 N1 0.9(4) . . . . ?
O1 C6 C7 C8 -17.5(4) . . . . ?
O2 C6 C7 C8 161.8(3) . . . . ?
C6 C7 C8 C2 -177.6(3) . . . . ?
C1 C2 C8 C7 160.5(3) . . . . ?
C3 C2 C8 C7 -19.6(5) . . . . ?
