#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:55:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180455 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/24/7212425.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_7212425
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Zhang, Jie'
'Liu, Ji-Yong'
_publ_section_title
;
 New Zn(ii) coordination polymers with 1,3-bis(4-pyridyl)-propane:
 syntheses, crystal structures and properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2740
_journal_paper_doi               10.1039/b927448k
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H14 N2 O4 Zn'
_chemical_formula_sum            'C17 H14 N2 O4 Zn'
_chemical_formula_weight         375.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.504(2)
_cell_length_b                   15.411(3)
_cell_length_c                   20.264(4)
_cell_measurement_reflns_used    16103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.09
_cell_volume                     3280.3(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16103
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Colorless
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack (1983), 1646 Friedel pairs'
_refine_ls_abs_structure_Flack   0.018(16)
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0283P)²+1.6547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                2423
_reflns_number_total             3725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927448k.txt
_cod_data_source_block           4
_cod_original_cell_volume        3280.4(11)
_cod_original_sg_symbol_H-M      C2221
_cod_database_code               7212425
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Zn Zn 0.27158(4) 0.21713(3) 0.92891(2) 0.05060(16) Uani 1 1 d .
O1 O 0.1222(3) 0.1741(3) 0.87386(16) 0.0848(12) Uani 1 1 d .
O2 O 0.2255(4) 0.2683(3) 0.81317(17) 0.0984(11) Uani 1 1 d .
C1 C 0.1354(5) 0.2178(4) 0.8237(2) 0.0672(12) Uani 1 1 d .
C2 C 0.0384(4) 0.2097(3) 0.77157(19) 0.0633(12) Uani 1 1 d .
O3 O 0.1460(4) 0.3438(3) 0.9696(2) 0.0930(13) Uani 1 1 d .
O4 O 0.3494(3) 0.3308(2) 0.95376(16) 0.0757(10) Uani 1 1 d .
C3 C 0.2552(5) 0.3729(3) 0.9707(2) 0.0593(11) Uani 1 1 d .
C4 C 0.2742(5) 0.4631(3) 0.9923(2) 0.0609(11) Uani 1 1 d .
N1 N 0.2434(3) 0.1579(2) 1.01818(14) 0.0487(8) Uani 1 1 d .
N2 N 0.5710(3) -0.1550(2) 1.39417(16) 0.0516(9) Uani 1 1 d .
C5 C 0.1406(4) 0.1114(3) 1.0309(2) 0.0595(12) Uani 1 1 d .
H5A H 0.0825 0.1018 0.9971 0.071 Uiso 1 1 calc R
C6 C 0.3236(4) 0.1729(3) 1.0681(2) 0.0601(11) Uani 1 1 d .
H6A H 0.3965 0.2054 1.0600 0.072 Uiso 1 1 calc R
C7 C 0.1158(4) 0.0763(3) 1.0925(2) 0.0661(13) Uani 1 1 d .
H7A H 0.0443 0.0416 1.0988 0.079 Uiso 1 1 calc R
C8 C 0.3029(4) 0.1424(3) 1.1305(2) 0.0637(13) Uani 1 1 d .
H8A H 0.3604 0.1551 1.1640 0.076 Uiso 1 1 calc R
C9 C 0.1963(4) 0.0925(3) 1.14399(19) 0.0530(12) Uani 1 1 d .
C10 C 0.1691(4) 0.0597(4) 1.2129(2) 0.0684(14) Uani 1 1 d .
H10A H 0.1496 0.1089 1.2410 0.082 Uiso 1 1 calc R
H10B H 0.0942 0.0229 1.2115 0.082 Uiso 1 1 calc R
C11 C 0.2770(4) 0.0093(3) 1.24343(18) 0.0639(12) Uani 1 1 d .
H11A H 0.3522 0.0458 1.2449 0.077 Uiso 1 1 calc R
H11B H 0.2964 -0.0403 1.2157 0.077 Uiso 1 1 calc R
C12 C 0.2471(4) -0.0225(3) 1.31289(17) 0.0633(12) Uani 1 1 d .
H12A H 0.2249 0.0266 1.3405 0.076 Uiso 1 1 calc R
H12B H 0.1744 -0.0613 1.3114 0.076 Uiso 1 1 calc R
C13 C 0.3583(4) -0.0690(3) 1.34226(19) 0.0546(11) Uani 1 1 d .
C14 C 0.3806(5) -0.1562(4) 1.3296(2) 0.0685(13) Uani 1 1 d .
H14A H 0.3243 -0.1878 1.3035 0.082 Uiso 1 1 calc R
C15 C 0.4459(4) -0.0274(3) 1.3815(2) 0.0591(12) Uani 1 1 d .
H15A H 0.4357 0.0311 1.3914 0.071 Uiso 1 1 calc R
C16 C 0.4871(5) -0.1957(3) 1.3561(2) 0.0682(13) Uani 1 1 d .
H16A H 0.5008 -0.2541 1.3467 0.082 Uiso 1 1 calc R
C17 C 0.5490(4) -0.0722(3) 1.4063(2) 0.0560(11) Uani 1 1 d .
H17A H 0.6061 -0.0425 1.4331 0.067 Uiso 1 1 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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2220 1.4310 '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
O4 Zn N2 99.62(14) . 2_654
O4 Zn O1 137.64(15) . .
N2 Zn O1 106.45(13) 2_654 .
O4 Zn N1 103.16(13) . .
N2 Zn N1 102.31(14) 2_654 .
O1 Zn N1 103.13(14) . .
C1 O1 Zn 100.8(3) . .
O1 C1 O2 124.9(5) . .
O1 C1 C2 118.0(5) . .
O2 C1 C2 117.1(5) . .
C2 C2 C1 175.0(4) 3_556 .
C3 O4 Zn 101.7(3) . .
O4 C3 O3 123.4(5) . .
O4 C3 C4 118.1(5) . .
O3 C3 C4 118.4(4) . .
C4 C4 C3 171.9(3) 4_567 .
C5 N1 C6 117.5(3) . .
C5 N1 Zn 122.2(3) . .
C6 N1 Zn 120.0(3) . .
C17 N2 C16 116.6(4) . .
C17 N2 Zn 122.2(3) . 2_655
C16 N2 Zn 121.2(3) . 2_655
N1 C5 C7 122.8(4) . .
N1 C5 H5A 118.6 . .
C7 C5 H5A 118.6 . .
N1 C6 C8 122.7(4) . .
N1 C6 H6A 118.6 . .
C8 C6 H6A 118.6 . .
C9 C7 C5 120.0(4) . .
C9 C7 H7A 120.0 . .
C5 C7 H7A 120.0 . .
C6 C8 C9 120.1(4) . .
C6 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
C7 C9 C8 116.8(4) . .
C7 C9 C10 121.8(4) . .
C8 C9 C10 121.3(4) . .
C11 C10 C9 114.2(3) . .
C11 C10 H10A 108.7 . .
C9 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C10 C11 C12 113.0(3) . .
C10 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
C10 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C13 C12 C11 111.2(3) . .
C13 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C15 C13 C14 116.5(4) . .
C15 C13 C12 122.0(4) . .
C14 C13 C12 121.5(4) . .
C16 C14 C13 119.4(5) . .
C16 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
C13 C15 C17 120.1(4) . .
C13 C15 H15A 119.9 . .
C17 C15 H15A 119.9 . .
N2 C16 C14 123.7(4) . .
N2 C16 H16A 118.2 . .
C14 C16 H16A 118.2 . .
N2 C17 C15 123.7(4) . .
N2 C17 H17A 118.2 . .
C15 C17 H17A 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O4 1.998(4) .
Zn N2 2.036(4) 2_654
Zn O1 2.036(4) .
Zn N1 2.048(3) .
O1 C1 1.227(6) .
O2 C1 1.244(6) .
C1 C2 1.473(6) .
C2 C2 1.189(8) 3_556
O3 C3 1.232(6) .
O4 C3 1.232(5) .
C3 C4 1.471(5) .
C4 C4 1.180(8) 4_567
N1 C5 1.321(5) .
N1 C6 1.336(5) .
N2 C17 1.321(5) .
N2 C16 1.329(5) .
N2 Zn 2.036(4) 2_655
C5 C7 1.385(6) .
C5 H5A 0.9300 .
C6 C8 1.367(6) .
C6 H6A 0.9300 .
C7 C9 1.366(6) .
C7 H7A 0.9300 .
C8 C9 1.385(6) .
C8 H8A 0.9300 .
C9 C10 1.512(6) .
C10 C11 1.508(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.523(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.494(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C15 1.375(6) .
C13 C14 1.388(6) .
C14 C16 1.382(6) .
C14 H14A 0.9300 .
C15 C17 1.379(6) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
