#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:03:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003412.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_7003412
loop_
_publ_author_name
'Cheng, Ai-Ling'
'Ma, Yu'
'Zhang, Jian-Yong'
'Gao, En-Qing'
_publ_section_title
;
 Towards tuning the packing and entanglement of zigzag coordination
 chains by terminal ligands
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              1993
_journal_page_last               2004
_journal_paper_doi               10.1039/b715949h
_journal_year                    2008
_chemical_formula_sum            'C28 H18 N2 O4 Zn'
_chemical_formula_weight         511.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                   16.1919(6)
_cell_length_b                   16.1919(5)
_cell_length_c                   19.7472(8)
_cell_measurement_reflns_used    34295
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.395
_cell_volume                     5177.3(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_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  0.1968
_diffrn_reflns_av_sigmaI/netI    0.1866
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8317
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2227
_refine_ls_R_factor_gt           0.0803
_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)+(0.1762P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2740
_refine_ls_wR_factor_ref         0.3243
_reflns_number_gt                850
_reflns_number_total             2286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715949h.txt
_cod_data_source_block           4b
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               7003412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-y, -x, -z+1/2'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'y, x, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55601(7) 0.05601(7) 0.2500 0.0446(7) Uani 1 2 d S . .
N1 N 0.4484(5) 0.0253(5) 0.1974(4) 0.046(2) Uani 1 1 d . . .
O1 O 0.5223(4) 0.1609(4) 0.2891(4) 0.0501(19) Uani 1 1 d . . .
O2 O 0.6178(4) 0.1281(4) 0.3635(4) 0.056(2) Uani 1 1 d . . .
C1 C 0.5633(6) 0.1760(6) 0.3429(5) 0.040(3) Uani 1 1 d . . .
C2 C 0.5407(6) 0.2519(6) 0.3798(5) 0.038(2) Uani 1 1 d . . .
C3 C 0.4782(7) 0.3019(6) 0.3563(5) 0.051(3) Uani 1 1 d . . .
H3A H 0.4499 0.2862 0.3174 0.062 Uiso 1 1 calc R . .
C4 C 0.5792(7) 0.2737(6) 0.4360(5) 0.055(3) Uani 1 1 d . . .
H4A H 0.6199 0.2391 0.4534 0.065 Uiso 1 1 calc R . .
C5 C 0.4558(6) 0.3744(7) 0.3883(5) 0.054(3) Uani 1 1 d . . .
H5A H 0.4122 0.4060 0.3719 0.065 Uiso 1 1 calc R . .
C6 C 0.5607(6) 0.3480(7) 0.4707(6) 0.057(3) Uani 1 1 d . . .
H6A H 0.5890 0.3622 0.5100 0.068 Uiso 1 1 calc R . .
C7 C 0.4994(7) 0.3993(6) 0.4451(6) 0.054(3) Uani 1 1 d . . .
C8 C 0.4785(7) 0.4795(7) 0.4773(5) 0.065(3) Uani 1 1 d . . .
H8A H 0.4290 0.5036 0.4638 0.078 Uiso 1 1 calc R . .
C9 C 0.4107(7) 0.0641(6) 0.1467(6) 0.057(3) Uani 1 1 d . . .
H9A H 0.4342 0.1117 0.1288 0.068 Uiso 1 1 calc R . .
C10 C 0.3373(7) 0.0350(7) 0.1200(6) 0.063(3) Uani 1 1 d . . .
H10A H 0.3119 0.0644 0.0853 0.076 Uiso 1 1 calc R . .
C11 C 0.3014(7) -0.0351(7) 0.1432(5) 0.057(3) Uani 1 1 d . . .
H11A H 0.2521 -0.0541 0.1247 0.068 Uiso 1 1 calc R . .
C12 C 0.3399(6) -0.0777(6) 0.1950(5) 0.050(3) Uani 1 1 d . . .
C13 C 0.4137(6) -0.0460(6) 0.2215(6) 0.048(3) Uani 1 1 d . . .
C14 C 0.3080(7) -0.1520(6) 0.2239(5) 0.056(3) Uani 1 1 d . . .
H14A H 0.2591 -0.1740 0.2070 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'
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
O1 Zn1 O1 130.4(4) 5_545 . ?
O1 Zn1 N1 117.7(3) 5_545 . ?
O1 Zn1 N1 99.8(3) . . ?
O1 Zn1 N1 99.8(3) 5_545 5_545 ?
O1 Zn1 N1 117.7(3) . 5_545 ?
N1 Zn1 N1 81.4(5) . 5_545 ?
C9 N1 C13 118.1(9) . . ?
C9 N1 Zn1 130.2(7) . . ?
C13 N1 Zn1 111.7(7) . . ?
C1 O1 Zn1 110.6(6) . . ?
O2 C1 O1 121.5(9) . . ?
O2 C1 C2 122.3(10) . . ?
O1 C1 C2 116.2(9) . . ?
C4 C2 C3 118.2(9) . . ?
C4 C2 C1 121.4(10) . . ?
C3 C2 C1 120.4(9) . . ?
C2 C3 C5 122.6(10) . . ?
C2 C4 C6 122.2(10) . . ?
C3 C5 C7 118.9(10) . . ?
C7 C6 C4 118.9(10) . . ?
C5 C7 C6 119.0(10) . . ?
C5 C7 C8 119.0(10) . . ?
C6 C7 C8 122.0(11) . . ?
C8 C8 C7 127.7(15) 9_666 . ?
N1 C9 C10 121.4(10) . . ?
C11 C10 C9 121.7(10) . . ?
C10 C11 C12 118.3(10) . . ?
C11 C12 C13 118.6(9) . . ?
C11 C12 C14 123.5(10) . . ?
C13 C12 C14 117.9(11) . . ?
N1 C13 C12 121.9(10) . . ?
N1 C13 C13 117.6(6) . 5_545 ?
C12 C13 C13 120.4(6) . 5_545 ?
C14 C14 C12 121.6(6) 5_545 . ?
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 O1 1.944(6) 5_545 ?
Zn1 O1 1.944(6) . ?
Zn1 N1 2.088(8) . ?
Zn1 N1 2.088(8) 5_545 ?
N1 C9 1.330(12) . ?
N1 C13 1.370(11) . ?
O1 C1 1.277(11) . ?
O2 C1 1.244(11) . ?
C1 C2 1.475(13) . ?
C2 C4 1.322(12) . ?
C2 C3 1.375(13) . ?
C3 C5 1.382(13) . ?
C4 C6 1.417(13) . ?
C5 C7 1.386(13) . ?
C6 C7 1.389(14) . ?
C7 C8 1.486(15) . ?
C8 C8 1.32(2) 9_666 ?
C9 C10 1.383(14) . ?
C10 C11 1.356(14) . ?
C11 C12 1.383(13) . ?
C12 C13 1.402(14) . ?
C12 C14 1.428(13) . ?
C13 C13 1.45(2) 5_545 ?
C14 C14 1.379(19) 5_545 ?
