#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201568.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_7201568
loop_
_publ_author_name
'Wang, Jun-Jie'
'Liu, Chun-Sen'
'Hu, Tong-Liang'
'Chang, Ze'
'Li, Cai-Yun'
'Yan, Li-Fen'
'Chen, Pei-Quan'
'Bu, Xian-He'
'Wu, Qiang'
'Zhao, Li-Juan'
'Wang, Zhe'
'Zhang, Xin-Zheng'
_publ_section_title
;
 Zinc(ii) coordination architectures with two bulky anthracene-based
 carboxylic ligands: crystal structures and luminescent properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              681
_journal_paper_doi               10.1039/b710209g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C42 H34 N2 O6 Zn'
_chemical_formula_weight         728.08
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.489(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.168(3)
_cell_length_b                   11.5740(15)
_cell_length_c                   12.0378(16)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.54
_cell_volume                     3356.9(7)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8309
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.8845
_exptl_absorpt_correction_T_min  0.8586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+2.8650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                2593
_reflns_number_total             2956
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b710209g.txt
_cod_data_source_block           4
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3356.9(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201568
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_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 1.0000 0.73673(3) 0.2500 0.02577(12) Uani 1 2 d S . .
C1 C 0.88593(8) 0.74517(15) 0.33627(16) 0.0276(4) Uani 1 1 d . . .
C2 C 0.85396(8) 0.78129(17) 0.43389(16) 0.0275(4) Uani 1 1 d . . .
C3 C 0.84458(8) 0.89923(18) 0.45107(16) 0.0317(5) Uani 1 1 d . . .
C4 C 0.86154(9) 0.98626(19) 0.37745(19) 0.0422(5) Uani 1 1 d . . .
H4A H 0.8803 0.9651 0.3160 0.051 Uiso 1 1 calc R . .
C5 C 0.85084(11) 1.0994(2) 0.3952(2) 0.0555(7) Uani 1 1 d . . .
H5A H 0.8618 1.1547 0.3453 0.067 Uiso 1 1 calc R . .
C6 C 0.82328(11) 1.1339(2) 0.4885(3) 0.0630(8) Uani 1 1 d . . .
H6A H 0.8164 1.2119 0.5000 0.076 Uiso 1 1 calc R . .
C7 C 0.80689(11) 1.0553(2) 0.5611(2) 0.0554(7) Uani 1 1 d . . .
H7A H 0.7892 1.0800 0.6227 0.066 Uiso 1 1 calc R . .
C8 C 0.81610(9) 0.9347(2) 0.54560(19) 0.0398(5) Uani 1 1 d . . .
C9 C 0.79825(9) 0.8517(2) 0.61710(19) 0.0460(6) Uani 1 1 d . . .
H9A H 0.7796 0.8751 0.6779 0.055 Uiso 1 1 calc R . .
C10 C 0.80714(9) 0.7345(2) 0.60153(18) 0.0394(5) Uani 1 1 d . . .
C11 C 0.78934(10) 0.6484(3) 0.6752(2) 0.0560(7) Uani 1 1 d . . .
H11A H 0.7708 0.6708 0.7365 0.067 Uiso 1 1 calc R . .
C12 C 0.79866(10) 0.5361(3) 0.6585(2) 0.0595(8) Uani 1 1 d . . .
H12A H 0.7874 0.4818 0.7090 0.071 Uiso 1 1 calc R . .
C13 C 0.82540(10) 0.4994(2) 0.5648(2) 0.0525(7) Uani 1 1 d . . .
H13A H 0.8308 0.4209 0.5531 0.063 Uiso 1 1 calc R . .
C14 C 0.84347(9) 0.5771(2) 0.4913(2) 0.0406(5) Uani 1 1 d . . .
H14A H 0.8612 0.5513 0.4301 0.049 Uiso 1 1 calc R . .
C15 C 0.83546(8) 0.69797(18) 0.50691(16) 0.0309(5) Uani 1 1 d . . .
C18 C 1.0000 0.1720(2) 0.2500 0.0282(6) Uani 1 2 d S . .
C19 C 1.0000 0.3004(2) 0.2500 0.0251(6) Uani 1 2 d S . .
C20 C 1.04854(8) 0.36321(17) 0.27116(17) 0.0309(4) Uani 1 1 d . . .
H20A H 1.0821 0.3252 0.2875 0.037 Uiso 1 1 calc R . .
C21 C 1.04686(8) 0.48209(17) 0.26795(17) 0.0310(4) Uani 1 1 d . . .
H21A H 1.0802 0.5223 0.2789 0.037 Uiso 1 1 calc R . .
C22 C 1.05262(10) 0.6781(2) 0.48989(18) 0.0457(6) Uani 1 1 d . . .
H22A H 1.0855 0.6896 0.5387 0.069 Uiso 1 1 calc R . .
H22B H 1.0470 0.5969 0.4772 0.069 Uiso 1 1 calc R . .
H22C H 1.0212 0.7097 0.5234 0.069 Uiso 1 1 calc R . .
N1 N 1.0000 0.54265(19) 0.2500 0.0271(5) Uani 1 2 d S . .
O1 O 0.93790(6) 0.74124(12) 0.35698(12) 0.0338(3) Uani 1 1 d . . .
O2 O 0.86013(6) 0.72390(15) 0.24564(12) 0.0458(4) Uani 1 1 d . . .
O3 O 1.05877(6) 0.73417(12) 0.38700(11) 0.0312(3) Uani 1 1 d D . .
H3A H 1.0882(6) 0.724(2) 0.361(2) 0.049(8) Uiso 1 1 d D . .
C17 C 1.02934(9) 0.10938(18) 0.33337(18) 0.0378(5) Uani 1 1 d . . .
H17A H 1.0499 0.1474 0.3908 0.045 Uiso 1 1 calc R . .
C16 C 1.02769(9) -0.00970(18) 0.33033(18) 0.0378(5) Uani 1 1 d . . .
H16A H 1.0471 -0.0500 0.3878 0.045 Uiso 1 1 calc R . .
N2 N 1.0000 -0.07039(19) 0.2500 0.0312(5) Uani 1 2 d S . .
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 177.08(8) 2_755 . ?
O1 Zn1 O3 89.45(6) 2_755 2_755 ?
O1 Zn1 O3 90.59(6) . 2_755 ?
O1 Zn1 O3 90.59(6) 2_755 . ?
O1 Zn1 O3 89.45(6) . . ?
O3 Zn1 O3 178.37(8) 2_755 . ?
O1 Zn1 N2 88.54(4) 2_755 1_565 ?
O1 Zn1 N2 88.54(4) . 1_565 ?
O3 Zn1 N2 90.81(4) 2_755 1_565 ?
O3 Zn1 N2 90.81(4) . 1_565 ?
O1 Zn1 N1 91.46(4) 2_755 . ?
O1 Zn1 N1 91.46(4) . . ?
O3 Zn1 N1 89.19(4) 2_755 . ?
O3 Zn1 N1 89.19(4) . . ?
N2 Zn1 N1 180.000(1) 1_565 . ?
O2 C1 O1 126.27(18) . . ?
O2 C1 C2 119.08(18) . . ?
O1 C1 C2 114.64(17) . . ?
C15 C2 C3 120.96(18) . . ?
C15 C2 C1 120.25(17) . . ?
C3 C2 C1 118.77(17) . . ?
C2 C3 C4 122.66(19) . . ?
C2 C3 C8 119.3(2) . . ?
C4 C3 C8 118.1(2) . . ?
C5 C4 C3 121.2(2) . . ?
C4 C5 C6 120.5(3) . . ?
C7 C6 C5 120.6(2) . . ?
C6 C7 C8 121.4(2) . . ?
C9 C8 C7 122.7(2) . . ?
C9 C8 C3 119.2(2) . . ?
C7 C8 C3 118.2(2) . . ?
C8 C9 C10 122.5(2) . . ?
C9 C10 C11 122.9(2) . . ?
C9 C10 C15 118.8(2) . . ?
C11 C10 C15 118.3(2) . . ?
C12 C11 C10 121.6(2) . . ?
C11 C12 C13 120.4(2) . . ?
C14 C13 C12 120.9(3) . . ?
C13 C14 C15 120.6(2) . . ?
C2 C15 C14 122.60(19) . . ?
C2 C15 C10 119.33(19) . . ?
C14 C15 C10 118.08(19) . . ?
C17 C18 C17 117.0(3) 2_755 . ?
C17 C18 C19 121.48(13) 2_755 . ?
C17 C18 C19 121.48(13) . . ?
C20 C19 C20 116.7(2) . 2_755 ?
C20 C19 C18 121.63(12) . . ?
C20 C19 C18 121.63(12) 2_755 . ?
C21 C20 C19 119.75(19) . . ?
N1 C21 C20 123.50(19) . . ?
C21 N1 C21 116.7(2) 2_755 . ?
C21 N1 Zn1 121.67(11) 2_755 . ?
C21 N1 Zn1 121.67(11) . . ?
C1 O1 Zn1 129.94(13) . . ?
C22 O3 Zn1 125.79(13) . . ?
C16 C17 C18 119.38(19) . . ?
N2 C16 C17 123.9(2) . . ?
C16 N2 C16 116.4(2) . 2_755 ?
C16 N2 Zn1 121.82(12) . 1_545 ?
C16 N2 Zn1 121.82(12) 2_755 1_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 2.0534(13) 2_755 ?
Zn1 O1 2.0534(13) . ?
Zn1 O3 2.0909(14) 2_755 ?
Zn1 O3 2.0909(14) . ?
Zn1 N2 2.232(2) 1_565 ?
Zn1 N1 2.246(2) . ?
C1 O2 1.238(3) . ?
C1 O1 1.262(2) . ?
C1 C2 1.515(3) . ?
C2 C15 1.401(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.423(3) . ?
C3 C8 1.435(3) . ?
C4 C5 1.355(3) . ?
C5 C6 1.408(4) . ?
C6 C7 1.342(4) . ?
C7 C8 1.428(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.422(3) . ?
C10 C15 1.437(3) . ?
C11 C12 1.338(4) . ?
C12 C13 1.408(4) . ?
C13 C14 1.357(3) . ?
C14 C15 1.427(3) . ?
C18 C17 1.387(2) 2_755 ?
C18 C17 1.387(2) . ?
C18 C19 1.486(4) . ?
C19 C20 1.387(2) . ?
C19 C20 1.387(2) 2_755 ?
C20 C21 1.377(3) . ?
C21 N1 1.335(2) . ?
C22 O3 1.416(2) . ?
N1 C21 1.335(2) 2_755 ?
C17 C16 1.379(3) . ?
C16 N2 1.332(2) . ?
N2 C16 1.332(2) 2_755 ?
N2 Zn1 2.232(2) 1_545 ?
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
O2 C1 C2 C15 90.6(2) . . . . ?
O1 C1 C2 C15 -90.2(2) . . . . ?
O2 C1 C2 C3 -91.0(2) . . . . ?
O1 C1 C2 C3 88.2(2) . . . . ?
C15 C2 C3 C4 -178.48(19) . . . . ?
C1 C2 C3 C4 3.1(3) . . . . ?
C15 C2 C3 C8 0.6(3) . . . . ?
C1 C2 C3 C8 -177.75(17) . . . . ?
C2 C3 C4 C5 178.6(2) . . . . ?
C8 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C6 C7 C8 C9 -178.1(2) . . . . ?
C6 C7 C8 C3 1.3(4) . . . . ?
C2 C3 C8 C9 -0.4(3) . . . . ?
C4 C3 C8 C9 178.7(2) . . . . ?
C2 C3 C8 C7 -179.79(19) . . . . ?
C4 C3 C8 C7 -0.6(3) . . . . ?
C7 C8 C9 C10 179.8(2) . . . . ?
C3 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 179.5(2) . . . . ?
C8 C9 C10 C15 -0.6(3) . . . . ?
C9 C10 C11 C12 -179.7(2) . . . . ?
C15 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 -1.7(4) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C3 C2 C15 C14 179.03(19) . . . . ?
C1 C2 C15 C14 -2.6(3) . . . . ?
C3 C2 C15 C10 -0.8(3) . . . . ?
C1 C2 C15 C10 177.52(18) . . . . ?
C13 C14 C15 C2 179.3(2) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C9 C10 C15 C2 0.8(3) . . . . ?
C11 C10 C15 C2 -179.26(19) . . . . ?
C9 C10 C15 C14 -179.05(19) . . . . ?
C11 C10 C15 C14 0.9(3) . . . . ?
C17 C18 C19 C20 -134.64(15) 2_755 . . . ?
C17 C18 C19 C20 45.36(15) . . . . ?
C17 C18 C19 C20 45.36(15) 2_755 . . 2_755 ?
C17 C18 C19 C20 -134.64(15) . . . 2_755 ?
C20 C19 C20 C21 -1.42(14) 2_755 . . . ?
C18 C19 C20 C21 178.58(14) . . . . ?
C19 C20 C21 N1 3.0(3) . . . . ?
C20 C21 N1 C21 -1.54(15) . . . 2_755 ?
C20 C21 N1 Zn1 178.46(15) . . . . ?
O1 Zn1 N1 C21 -130.36(11) 2_755 . . 2_755 ?
O1 Zn1 N1 C21 49.64(11) . . . 2_755 ?
O3 Zn1 N1 C21 -40.93(11) 2_755 . . 2_755 ?
O3 Zn1 N1 C21 139.07(11) . . . 2_755 ?
N2 Zn1 N1 C21 101(100) 1_565 . . 2_755 ?
O1 Zn1 N1 C21 49.64(11) 2_755 . . . ?
O1 Zn1 N1 C21 -130.36(11) . . . . ?
O3 Zn1 N1 C21 139.07(11) 2_755 . . . ?
O3 Zn1 N1 C21 -40.93(11) . . . . ?
N2 Zn1 N1 C21 -79(100) 1_565 . . . ?
O2 C1 O1 Zn1 15.7(3) . . . . ?
C2 C1 O1 Zn1 -163.48(13) . . . . ?
O1 Zn1 O1 C1 88.53(16) 2_755 . . . ?
O3 Zn1 O1 C1 -2.27(16) 2_755 . . . ?
O3 Zn1 O1 C1 179.35(16) . . . . ?
N2 Zn1 O1 C1 88.53(16) 1_565 . . . ?
N1 Zn1 O1 C1 -91.47(16) . . . . ?
O1 Zn1 O3 C22 -147.74(16) 2_755 . . . ?
O1 Zn1 O3 C22 35.17(17) . . . . ?
O3 Zn1 O3 C22 -56.29(17) 2_755 . . . ?
N2 Zn1 O3 C22 123.71(16) 1_565 . . . ?
N1 Zn1 O3 C22 -56.29(16) . . . . ?
C17 C18 C17 C16 -0.56(15) 2_755 . . . ?
C19 C18 C17 C16 179.44(15) . . . . ?
C18 C17 C16 N2 1.2(3) . . . . ?
C17 C16 N2 C16 -0.62(16) . . . 2_755 ?
C17 C16 N2 Zn1 179.38(16) . . . 1_545 ?
