#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504327.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_4504327
loop_
_publ_author_name
'He, Jun'
'Zhang, Jing-Xiang'
'Tan, Gui-Ping'
'Yin, Ye-Gao'
'Zhang, Dan'
'Hu, Mei-Hong'
_publ_section_title
;
 Second Ligand-Directed Assembly of Photoluminescent Zn(II) Coordination
 Frameworks
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1508
_journal_paper_doi               10.1021/cg070320v
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C28 H28.33 N4 O15.16 Zn2'
_chemical_formula_weight         794.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.0740(10)
_cell_angle_beta                 100.8200(10)
_cell_angle_gamma                109.6750(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5327(6)
_cell_length_b                   9.8051(6)
_cell_length_c                   18.9863(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1613.68(18)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14019
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.7659
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             811
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0451
_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)+(0.0564P)²+0.7474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                5916
_reflns_number_total             7232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070320vsi20070403_083502.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1613.68(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn1 Zn 0.63347(4) 0.18424(4) 1.021984(17) 0.02652(11) Uani 1 1 d .
Zn2 Zn 0.24289(4) 0.15806(3) 0.525032(18) 0.02884(11) Uani 1 1 d .
N1 N 0.6377(3) 0.2401(3) 0.92373(12) 0.0249(5) Uani 1 1 d .
N2 N 0.7742(3) 0.2933(3) 0.90575(13) 0.0288(6) Uani 1 1 d .
H2B H 0.8610 0.3056 0.9340 0.035 Uiso 1 1 calc R
N3 N 0.3818(3) 0.2443(3) 0.62366(13) 0.0284(6) Uani 1 1 d .
N4 N 0.4511(3) 0.3924(3) 0.64341(13) 0.0346(6) Uani 1 1 d .
H4C H 0.4400 0.4537 0.6156 0.042 Uiso 1 1 calc R
C1 C 0.2841(3) 0.0799(3) 1.12594(15) 0.0220(6) Uani 1 1 d .
C2 C 0.1759(3) 0.1180(3) 1.08157(15) 0.0231(6) Uani 1 1 d .
H2A H 0.1875 0.1365 1.0355 0.028 Uiso 1 1 calc R
C3 C 0.0502(3) 0.1290(3) 1.10512(15) 0.0236(6) Uani 1 1 d .
C4 C 0.0271(3) 0.0917(3) 1.17132(15) 0.0253(6) Uani 1 1 d .
H4A H -0.0588 0.0959 1.1866 0.030 Uiso 1 1 calc R
C5 C 0.1328(3) 0.0479(3) 1.21517(15) 0.0260(6) Uani 1 1 d .
C6 C 0.2624(3) 0.0451(3) 1.19305(15) 0.0256(6) Uani 1 1 d .
H6A H 0.3350 0.0198 1.2232 0.031 Uiso 1 1 calc R
C7 C 0.4320(3) 0.0920(3) 1.10631(15) 0.0242(6) Uani 1 1 d .
C8 C 0.1170(4) 0.0142(4) 1.28861(17) 0.0375(8) Uani 1 1 d .
C9 C -0.0572(3) 0.1868(3) 1.05968(16) 0.0283(6) Uani 1 1 d .
C10 C 0.3660(4) 0.1882(4) 0.86644(19) 0.0418(8) Uani 1 1 d .
H10A H 0.3526 0.1586 0.9121 0.063 Uiso 1 1 calc R
H10B H 0.3088 0.1062 0.8273 0.063 Uiso 1 1 calc R
H10C H 0.3296 0.2673 0.8601 0.063 Uiso 1 1 calc R
C11 C 0.5317(3) 0.2385(3) 0.86612(15) 0.0254(6) Uani 1 1 d .
C12 C 0.6021(3) 0.2907(3) 0.81085(15) 0.0265(6) Uani 1 1 d .
C13 C 0.7567(4) 0.3243(3) 0.83838(16) 0.0315(7) Uani 1 1 d .
C14 C 0.8908(4) 0.3825(5) 0.8057(2) 0.0562(11) Uani 1 1 d .
H14A H 0.9832 0.3936 0.8403 0.084 Uiso 1 1 calc R
H14B H 0.8970 0.4764 0.7933 0.084 Uiso 1 1 calc R
H14C H 0.8786 0.3149 0.7626 0.084 Uiso 1 1 calc R
C15 C 0.3777(5) 0.0270(4) 0.6785(2) 0.0534(11) Uani 1 1 d .
H15A H 0.3104 -0.0232 0.6318 0.080 Uiso 1 1 calc R
H15B H 0.3242 0.0014 0.7162 0.080 Uiso 1 1 calc R
H15C H 0.4655 -0.0015 0.6859 0.080 Uiso 1 1 calc R
C16 C 0.4288(3) 0.1897(3) 0.68121(16) 0.0294(7) Uani 1 1 d .
C17 C 0.5267(3) 0.3037(3) 0.73821(16) 0.0281(6) Uani 1 1 d .
C18 C 0.5387(4) 0.4317(3) 0.71135(16) 0.0348(7) Uani 1 1 d .
C19 C 0.6236(5) 0.5888(4) 0.7454(2) 0.0681(14) Uani 1 1 d .
H19A H 0.6058 0.6500 0.7111 0.102 Uiso 1 1 calc R
H19B H 0.7314 0.6069 0.7593 0.102 Uiso 1 1 calc R
H19C H 0.5887 0.6112 0.7879 0.102 Uiso 1 1 calc R
C20 C 0.2219(3) 0.4293(3) 0.48501(15) 0.0237(6) Uani 1 1 d .
C21 C 0.0620(3) 0.7139(3) 0.42424(14) 0.0206(5) Uani 1 1 d .
C22 C -0.0482(3) 0.6327(3) 0.36143(15) 0.0235(6) Uani 1 1 d .
H22A H -0.1089 0.6762 0.3353 0.028 Uiso 1 1 calc R
C23 C -0.0689(3) 0.4871(3) 0.33721(15) 0.0237(6) Uani 1 1 d .
C24 C 0.0185(3) 0.4211(3) 0.37753(15) 0.0258(6) Uani 1 1 d .
H24A H 0.0016 0.3223 0.3626 0.031 Uiso 1 1 calc R
C25 C 0.1307(3) 0.5011(3) 0.44001(14) 0.0221(6) Uani 1 1 d .
C26 C 0.1537(3) 0.6482(3) 0.46236(15) 0.0237(6) Uani 1 1 d .
H26A H 0.2311 0.7034 0.5032 0.028 Uiso 1 1 calc R
C27 C 0.0805(3) 0.8696(3) 0.45047(14) 0.0209(6) Uani 1 1 d .
C28 C -0.1843(4) 0.4065(3) 0.26795(16) 0.0294(7) Uani 1 1 d .
O1 O 0.4297(2) 0.0811(2) 1.03773(11) 0.0311(5) Uani 1 1 d .
O1W O 0.6433(3) 0.3849(3) 1.07659(13) 0.0545(7) Uani 1 1 d .
H1WB H 0.6879 0.4556 1.0566 0.065 Uiso 1 1 d R
H1WA H 0.6904 0.3982 1.1209 0.065 Uiso 1 1 d R
O2W O 0.4329(3) 0.2061(3) 0.46969(14) 0.0507(7) Uani 1 1 d .
H2WA H 0.4857 0.2974 0.4753 0.061 Uiso 1 1 d R
H2WB H 0.3901 0.1657 0.4254 0.061 Uiso 1 1 d R
O2 O 0.5470(2) 0.1164(2) 1.15430(12) 0.0333(5) Uani 1 1 d .
O3 O -0.0124(3) 0.0090(4) 1.30308(14) 0.0618(9) Uani 1 1 d .
H3 H -0.0193 -0.0217 1.3430 0.074 Uiso 1 1 d R
O3W O 0.7075(4) 0.5854(3) 0.99225(19) 0.0773(10) Uani 1 1 d .
H3WA H 0.7974 0.6249 0.9861 0.093 Uiso 1 1 d R
H3WB H 0.6741 0.6513 1.0062 0.093 Uiso 1 1 d R
O4 O 0.2161(4) -0.0048(5) 1.33076(16) 0.0854(12) Uani 1 1 d .
O5 O -0.1848(2) 0.1614(3) 1.07521(12) 0.0365(5) Uani 1 1 d .
O6 O -0.0124(3) 0.2563(3) 1.01209(13) 0.0443(6) Uani 1 1 d .
O7 O 0.1635(2) 0.2895(2) 0.47482(11) 0.0303(5) Uani 1 1 d .
O8 O 0.3434(2) 0.5074(2) 0.52954(12) 0.0349(5) Uani 1 1 d .
O9 O -0.0272(2) 0.9128(2) 0.42653(10) 0.0238(4) Uani 1 1 d .
O10 O 0.2040(2) 0.9498(2) 0.49485(11) 0.0267(4) Uani 1 1 d .
O11 O -0.2482(3) 0.4657(2) 0.22765(12) 0.0418(6) Uani 1 1 d .
O12 O -0.2034(4) 0.2673(3) 0.25385(15) 0.0693(10) Uani 1 1 d .
H12 H -0.2782 0.2253 0.2169 0.083 Uiso 1 1 d R
O4W O 0.459(2) -0.030(2) 1.4260(10) 0.067(5) Uiso 0.17 1 d P
H4WB H 0.3791 -0.0142 1.4082 0.081 Uiso 0.17 1 d PR
H4WA H 0.5383 0.0210 1.4130 0.081 Uiso 0.17 1 d PR
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
O5 Zn1 O1 122.02(9) 1_655 .
O5 Zn1 N1 117.06(9) 1_655 .
O1 Zn1 N1 115.93(9) . .
O5 Zn1 O1W 103.07(11) 1_655 .
O1 Zn1 O1W 91.70(10) . .
N1 Zn1 O1W 97.48(10) . .
O7 Zn2 O10 130.02(8) . 1_545
O7 Zn2 N3 116.43(9) . .
O10 Zn2 N3 113.53(9) 1_545 .
O7 Zn2 O2W 90.82(10) . .
O10 Zn2 O2W 87.39(9) 1_545 .
N3 Zn2 O2W 93.55(11) . .
O7 Zn2 O9 89.17(8) . 2_566
O10 Zn2 O9 88.06(8) 1_545 2_566
N3 Zn2 O9 91.78(9) . 2_566
O2W Zn2 O9 174.05(8) . 2_566
C11 N1 N2 106.1(2) . .
C11 N1 Zn1 135.0(2) . .
N2 N1 Zn1 118.90(17) . .
C13 N2 N1 111.3(2) . .
C16 N3 N4 105.6(2) . .
C16 N3 Zn2 135.0(2) . .
N4 N3 Zn2 119.45(17) . .
C18 N4 N3 111.7(2) . .
C2 C1 C6 119.5(3) . .
C2 C1 C7 120.7(3) . .
C6 C1 C7 119.4(2) . .
C1 C2 C3 120.6(3) . .
C4 C3 C2 119.7(3) . .
C4 C3 C9 120.4(3) . .
C2 C3 C9 119.9(2) . .
C3 C4 C5 119.9(3) . .
C6 C5 C4 120.0(3) . .
C6 C5 C8 118.1(3) . .
C4 C5 C8 121.8(3) . .
C5 C6 C1 120.1(3) . .
O2 C7 O1 123.9(3) . .
O2 C7 C1 119.9(3) . .
O1 C7 C1 116.1(2) . .
O4 C8 O3 123.2(3) . .
O4 C8 C5 122.6(3) . .
O3 C8 C5 114.2(3) . .
O6 C9 O5 126.0(3) . .
O6 C9 C3 118.5(3) . .
O5 C9 C3 115.5(3) . .
N1 C11 C12 109.8(3) . .
N1 C11 C10 121.5(3) . .
C12 C11 C10 128.7(3) . .
C13 C12 C11 105.5(2) . .
C13 C12 C17 127.3(3) . .
C11 C12 C17 127.2(3) . .
N2 C13 C12 107.3(3) . .
N2 C13 C14 121.4(3) . .
C12 C13 C14 131.4(3) . .
N3 C16 C17 110.4(2) . .
N3 C16 C15 120.7(3) . .
C17 C16 C15 128.9(3) . .
C18 C17 C16 105.1(2) . .
C18 C17 C12 127.3(3) . .
C16 C17 C12 127.6(3) . .
N4 C18 C17 107.2(3) . .
N4 C18 C19 121.4(3) . .
C17 C18 C19 131.4(3) . .
O8 C20 O7 125.3(3) . .
O8 C20 C25 119.3(2) . .
O7 C20 C25 115.4(2) . .
C22 C21 C26 119.2(2) . .
C22 C21 C27 119.9(2) . .
C26 C21 C27 120.8(2) . .
C23 C22 C21 120.6(3) . .
C22 C23 C24 119.5(2) . .
C22 C23 C28 118.6(2) . .
C24 C23 C28 121.9(2) . .
C23 C24 C25 120.7(3) . .
C24 C25 C26 119.2(2) . .
C24 C25 C20 120.9(2) . .
C26 C25 C20 119.8(2) . .
C25 C26 C21 120.7(3) . .
O10 C27 O9 124.1(2) . .
O10 C27 C21 117.3(2) . .
O9 C27 C21 118.6(2) . .
O11 C28 O12 123.7(3) . .
O11 C28 C23 123.1(3) . .
O12 C28 C23 113.2(3) . .
C7 O1 Zn1 111.47(18) . .
C9 O5 Zn1 129.2(2) . 1_455
C20 O7 Zn2 127.55(19) . .
C27 O9 Zn2 117.87(16) . 2_566
C27 O10 Zn2 119.45(18) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.930(2) 1_655
Zn1 O1 1.961(2) .
Zn1 N1 2.003(2) .
Zn1 O1W 2.088(2) .
Zn2 O7 1.9460(19) .
Zn2 O10 1.9489(19) 1_545
Zn2 N3 1.989(2) .
Zn2 O2W 2.203(2) .
Zn2 O9 2.333(2) 2_566
N1 C11 1.338(4) .
N1 N2 1.352(3) .
N2 C13 1.339(4) .
N3 C16 1.335(4) .
N3 N4 1.353(3) .
N4 C18 1.335(4) .
C1 C2 1.384(4) .
C1 C6 1.388(4) .
C1 C7 1.494(4) .
C2 C3 1.388(4) .
C3 C4 1.381(4) .
C3 C9 1.508(4) .
C4 C5 1.395(4) .
C5 C6 1.385(4) .
C5 C8 1.490(4) .
C7 O2 1.222(3) .
C7 O1 1.291(3) .
C8 O4 1.197(4) .
C8 O3 1.300(4) .
C9 O6 1.242(4) .
C9 O5 1.255(3) .
C10 C11 1.489(4) .
C11 C12 1.400(4) .
C12 C13 1.379(4) .
C12 C17 1.471(4) .
C13 C14 1.492(5) .
C15 C16 1.495(4) .
C16 C17 1.398(4) .
C17 C18 1.382(4) .
C18 C19 1.483(4) .
C20 O8 1.241(3) .
C20 O7 1.271(3) .
C20 C25 1.497(4) .
C21 C22 1.388(4) .
C21 C26 1.394(4) .
C21 C27 1.494(4) .
C22 C23 1.388(4) .
C23 C24 1.388(4) .
C23 C28 1.488(4) .
C24 C25 1.389(4) .
C25 C26 1.390(4) .
C27 O10 1.256(3) .
C27 O9 1.264(3) .
C28 O11 1.205(4) .
C28 O12 1.305(4) .
O5 Zn1 1.930(2) 1_455
O9 Zn2 2.333(2) 2_566
O10 Zn2 1.9489(19) 1_565
