#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505556.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_4505556
loop_
_publ_author_name
'Zhang, Shu-Quan'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Ma, Jie'
'Bu, Yang'
'Hong, Mao-Chun'
_publ_section_title
;
 Assembly of Discrete One-, Two-, and Three-Dimensional Zn(II) Complexes
 Containing Semirigid V-Shaped Tricarboxylate Ligands
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1452
_journal_paper_doi               10.1021/cg201556b
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C30 H26 N3 O10 Zn'
_chemical_formula_weight         653.91
_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                91.214(3)
_cell_angle_beta                 101.321(4)
_cell_angle_gamma                101.880(3)
_cell_formula_units_Z            2
_cell_length_a                   7.355(2)
_cell_length_b                   12.238(4)
_cell_length_c                   16.627(5)
_cell_measurement_reflns_used    3446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5050
_cell_measurement_theta_min      2.8918
_cell_volume                     1433.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14048
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.7692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                5254
_reflns_number_total             6282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201556b_si_001.cif
_cod_data_source_block           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_sg_symbol_H-M      P-1
_cod_database_code               4505556
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 0.08345(4) 0.63541(2) 0.225319(16) 0.03211(10) Uani 1 1 d .
O10 O -0.1015(2) 0.65415(14) 0.31354(10) 0.0376(4) Uani 1 1 d .
O3 O -0.9294(2) 0.52404(13) -0.20008(10) 0.0373(4) Uani 1 1 d .
O4 O -1.1608(3) 0.52824(15) -0.30546(11) 0.0457(5) Uani 1 1 d .
O1 O -0.0464(3) 0.72555(15) 0.14242(10) 0.0420(4) Uani 1 1 d .
O2 O -0.2520(3) 0.78235(16) 0.20731(11) 0.0474(5) Uani 1 1 d .
O7 O -0.5412(3) 0.91675(15) -0.15467(11) 0.0500(5) Uani 1 1 d .
O5 O -1.4083(3) 0.67645(19) -0.27591(13) 0.0566(5) Uani 1 1 d .
O6 O -1.3386(3) 0.7366(2) -0.39303(14) 0.0885(9) Uani 1 1 d .
N3 N 0.2532(3) 0.59666(17) 0.14079(12) 0.0337(4) Uani 1 1 d .
N1 N 0.3063(3) 0.75252(17) 0.29523(12) 0.0343(5) Uani 1 1 d .
N2 N 0.9444(3) 1.20038(19) 0.54823(13) 0.0445(5) Uani 1 1 d .
C18 C 0.5722(3) 0.9269(2) 0.39214(14) 0.0320(5) Uani 1 1 d .
C14 C -1.0255(3) 0.57670(19) -0.25111(14) 0.0323(5) Uani 1 1 d .
C28 C 0.4476(3) 0.51971(18) 0.02929(14) 0.0310(5) Uani 1 1 d .
C1 C -0.1865(4) 0.77011(19) 0.14504(14) 0.0340(5) Uani 1 1 d .
C13 C -0.7865(3) 0.7513(2) -0.19990(14) 0.0350(5) Uani 1 1 d .
H13 H -0.7015 0.7054 -0.1780 0.042 Uiso 1 1 calc R
C9 C -0.8481(4) 0.9347(2) -0.22228(15) 0.0400(6) Uani 1 1 d .
H9 H -0.8070 1.0138 -0.2157 0.048 Uiso 1 1 calc R
C11 C -1.0932(3) 0.7703(2) -0.27413(14) 0.0338(5) Uani 1 1 d .
C19 C 0.4658(4) 0.9449(2) 0.31644(15) 0.0392(6) Uani 1 1 d .
H19 H 0.4818 1.0178 0.2965 0.047 Uiso 1 1 calc R
C2 C -0.2794(4) 0.80960(19) 0.06536(14) 0.0346(5) Uani 1 1 d .
C12 C -0.9696(3) 0.70244(19) -0.24131(13) 0.0314(5) Uani 1 1 d .
C23 C 0.7032(3) 1.0215(2) 0.44583(14) 0.0337(5) Uani 1 1 d .
C30 C 0.1915(4) 0.5956(2) 0.05938(15) 0.0406(6) Uani 1 1 d .
H30 H 0.0792 0.6221 0.0396 0.049 Uiso 1 1 calc R
C4 C -0.5503(4) 0.8641(2) -0.01625(16) 0.0428(6) Uani 1 1 d .
H4 H -0.6746 0.8778 -0.0217 0.051 Uiso 1 1 calc R
C10 C -1.0294(4) 0.8859(2) -0.26378(16) 0.0407(6) Uani 1 1 d .
H10 H -1.1129 0.9325 -0.2859 0.049 Uiso 1 1 calc R
C15 C -1.2912(4) 0.7249(2) -0.32085(17) 0.0440(6) Uani 1 1 d .
C5 C -0.4607(4) 0.8754(2) -0.08144(15) 0.0399(6) Uani 1 1 d .
C22 C 0.7431(4) 1.1285(2) 0.41951(16) 0.0480(7) Uani 1 1 d .
H22 H 0.6881 1.1431 0.3653 0.058 Uiso 1 1 calc R
C20 C 0.3374(4) 0.8568(2) 0.27047(15) 0.0400(6) Uani 1 1 d .
H20 H 0.2676 0.8709 0.2187 0.048 Uiso 1 1 calc R
C16 C 0.4114(4) 0.7348(2) 0.36638(17) 0.0472(7) Uani 1 1 d .
H16 H 0.3943 0.6608 0.3843 0.057 Uiso 1 1 calc R
C3 C -0.4585(4) 0.8326(2) 0.05742(15) 0.0380(6) Uani 1 1 d .
H3 H -0.5189 0.8266 0.1032 0.046 Uiso 1 1 calc R
C26 C 0.4117(4) 0.5589(2) 0.16630(15) 0.0397(6) Uani 1 1 d .
H26 H 0.4585 0.5590 0.2238 0.048 Uiso 1 1 calc R
C8 C -0.7275(4) 0.8664(2) -0.19051(14) 0.0367(6) Uani 1 1 d .
C24 C 0.7910(4) 1.0065(2) 0.52534(15) 0.0382(6) Uani 1 1 d .
H24 H 0.7706 0.9345 0.5466 0.046 Uiso 1 1 calc R
C27 C 0.5104(4) 0.5202(2) 0.11397(15) 0.0386(6) Uani 1 1 d .
H27 H 0.6217 0.4936 0.1355 0.046 Uiso 1 1 calc R
C29 C 0.2824(4) 0.5582(2) 0.00295(15) 0.0396(6) Uani 1 1 d .
H29 H 0.2320 0.5588 -0.0542 0.048 Uiso 1 1 calc R
C6 C -0.2826(5) 0.8551(3) -0.07497(18) 0.0568(8) Uani 1 1 d .
H6 H -0.2210 0.8641 -0.1203 0.068 Uiso 1 1 calc R
C17 C 0.5442(4) 0.8181(2) 0.41558(16) 0.0470(7) Uani 1 1 d .
H17 H 0.6166 0.8006 0.4657 0.056 Uiso 1 1 calc R
C25 C 0.9081(4) 1.0970(2) 0.57330(15) 0.0414(6) Uani 1 1 d .
H25 H 0.9665 1.0847 0.6276 0.050 Uiso 1 1 calc R
C21 C 0.8628(5) 1.2145(2) 0.47169(17) 0.0544(8) Uani 1 1 d .
H21 H 0.8876 1.2872 0.4518 0.065 Uiso 1 1 calc R
C7 C -0.1930(4) 0.8210(3) -0.00123(17) 0.0540(8) Uani 1 1 d .
H7 H -0.0703 0.8054 0.0033 0.065 Uiso 1 1 calc R
O9 O -1.7209(3) 0.55494(19) -0.36303(14) 0.0655(6) Uani 1 1 d .
O8 O -1.2717(7) 0.5265(3) -0.47939(18) 0.1549(17) Uani 1 1 d .
H5A H -1.5136 0.6417 -0.3066 0.186 Uiso 1 1 d R
H10A H -0.0770 0.7083 0.3507 0.186 Uiso 1 1 d R
H10B H -0.2069 0.6590 0.2821 0.186 Uiso 1 1 d R
H9A H -1.7801 0.5303 -0.4117 0.186 Uiso 1 1 d R
H9B H -1.8041 0.5564 -0.3343 0.186 Uiso 1 1 d R
H8A H -1.1890 0.5317 -0.4344 0.186 Uiso 1 1 d R
H8B H -1.3619 0.4720 -0.4763 0.186 Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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
O1 Zn1 O3 104.96(7) . 2_465
O1 Zn1 N1 103.94(8) . .
O3 Zn1 N1 151.10(7) 2_465 .
O1 Zn1 N3 90.81(8) . .
O3 Zn1 N3 87.14(7) 2_465 .
N1 Zn1 N3 93.24(8) . .
O1 Zn1 O10 93.05(7) . .
O3 Zn1 O10 86.68(7) 2_465 .
N1 Zn1 O10 91.04(7) . .
N3 Zn1 O10 173.39(7) . .
Zn1 O10 H10A 124.3 . .
Zn1 O10 H10B 103.3 . .
H10A O10 H10B 105.7 . .
C14 O3 Zn1 101.41(14) . 2_465
O4 O4 C14 0(10) 1 .
C1 O1 Zn1 129.35(16) . .
C8 O7 C5 117.18(19) . .
C15 O5 H5A 110.5 . .
C26 N3 C30 116.6(2) . .
C26 N3 Zn1 121.74(16) . .
C30 N3 Zn1 121.08(17) . .
C16 N1 C20 116.9(2) . .
C16 N1 Zn1 125.18(18) . .
C20 N1 Zn1 117.65(16) . .
C21 N2 C25 116.5(2) . .
C17 C18 C19 116.4(2) . .
C17 C18 C23 122.3(2) . .
C19 C18 C23 121.2(2) . .
O4 C14 O4 0.0(2) 1 .
O4 C14 O3 122.4(2) 1 .
O4 C14 O3 122.4(2) . .
O4 C14 C12 121.2(2) 1 .
O4 C14 C12 121.2(2) . .
O3 C14 C12 116.38(19) . .
C29 C28 C27 116.3(2) . .
C29 C28 C28 122.1(3) . 2_665
C27 C28 C28 121.6(3) . 2_665
O2 C1 O1 125.3(2) . .
O2 C1 C2 118.6(2) . .
O1 C1 C2 116.2(2) . .
C8 C13 C12 120.3(2) . .
C8 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C10 C9 C8 118.7(2) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C10 C11 C12 118.7(2) . .
C10 C11 C15 118.1(2) . .
C12 C11 C15 123.2(2) . .
C20 C19 C18 119.9(2) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C7 C2 C3 118.6(2) . .
C7 C2 C1 121.7(2) . .
C3 C2 C1 119.6(2) . .
C13 C12 C11 119.7(2) . .
C13 C12 C14 118.1(2) . .
C11 C12 C14 122.2(2) . .
C22 C23 C24 116.4(2) . .
C22 C23 C18 122.1(2) . .
C24 C23 C18 121.5(2) . .
N3 C30 C29 123.3(2) . .
N3 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C9 C10 C11 121.8(2) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
O6 C15 O5 123.5(3) . .
O6 C15 C11 122.1(3) . .
O5 C15 C11 114.4(2) . .
C6 C5 C4 121.1(2) . .
C6 C5 O7 117.5(2) . .
C4 C5 O7 121.3(2) . .
C23 C22 C21 120.4(2) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
N1 C20 C19 123.2(2) . .
N1 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
N1 C16 C17 123.4(2) . .
N1 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C4 C3 C2 120.7(2) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
N3 C26 C27 123.6(2) . .
N3 C26 H26 118.2 . .
C27 C26 H26 118.2 . .
C9 C8 C13 120.9(2) . .
C9 C8 O7 117.9(2) . .
C13 C8 O7 121.1(2) . .
C25 C24 C23 119.4(2) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C26 C27 C28 120.0(2) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C30 C29 C28 120.1(2) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C5 C6 C7 119.1(3) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C16 C17 C18 120.1(2) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
N2 C25 C24 124.1(2) . .
N2 C25 H25 117.9 . .
C24 C25 H25 117.9 . .
N2 C21 C22 123.1(3) . .
N2 C21 H21 118.4 . .
C22 C21 H21 118.4 . .
C2 C7 C6 121.0(3) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
O9 O9 H9A 0.0 1 .
O9 O9 H9B 0.0 1 .
H9A O9 H9B 107.2 . .
H8A O8 H8B 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.0024(17) .
Zn1 O3 2.0338(17) 2_465
Zn1 N1 2.075(2) .
Zn1 N3 2.160(2) .
Zn1 O10 2.2254(18) .
O10 H10A 0.8627 .
O10 H10B 0.8592 .
O3 C14 1.269(3) .
O3 Zn1 2.0338(17) 2_465
O4 O4 0.000(5) 1
O4 C14 1.241(3) .
O1 C1 1.269(3) .
O2 C1 1.243(3) .
O7 C8 1.389(3) .
O7 C5 1.398(3) .
O5 C15 1.309(3) .
O5 H5A 0.8611 .
O6 C15 1.203(3) .
N3 C26 1.337(3) .
N3 C30 1.340(3) .
N1 C16 1.329(3) .
N1 C20 1.338(3) .
N2 C21 1.328(3) .
N2 C25 1.332(3) .
C18 C17 1.381(4) .
C18 C19 1.393(3) .
C18 C23 1.491(3) .
C14 O4 1.241(3) 1
C14 C12 1.505(3) .
C28 C29 1.388(3) .
C28 C27 1.393(3) .
C28 C28 1.484(5) 2_665
C1 C2 1.504(3) .
C13 C8 1.381(3) .
C13 C12 1.390(3) .
C13 H13 0.9500 .
C9 C10 1.380(4) .
C9 C8 1.380(3) .
C9 H9 0.9500 .
C11 C10 1.392(3) .
C11 C12 1.396(3) .
C11 C15 1.496(3) .
C19 C20 1.379(3) .
C19 H19 0.9500 .
C2 C7 1.376(4) .
C2 C3 1.385(4) .
C23 C22 1.382(4) .
C23 C24 1.386(3) .
C30 C29 1.375(3) .
C30 H30 0.9500 .
C4 C5 1.370(4) .
C4 C3 1.381(3) .
C4 H4 0.9500 .
C10 H10 0.9500 .
C5 C6 1.367(4) .
C22 C21 1.384(4) .
C22 H22 0.9500 .
C20 H20 0.9500 .
C16 C17 1.380(3) .
C16 H16 0.9500 .
C3 H3 0.9500 .
C26 C27 1.372(4) .
C26 H26 0.9500 .
C24 C25 1.380(3) .
C24 H24 0.9500 .
C27 H27 0.9500 .
C29 H29 0.9500 .
C6 C7 1.389(4) .
C6 H6 0.9500 .
C17 H17 0.9500 .
C25 H25 0.9500 .
C21 H21 0.9500 .
C7 H7 0.9500 .
O9 O9 0.000(7) 1
O9 H9A 0.8559 .
O9 H9B 0.8495 .
O8 H8A 0.8580 .
O8 H8B 0.8492 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O9 0.86 1.75 2.605(3) 172.3 1
O8 H8A O4 0.86 2.12 2.845(4) 142.5 1
O10 H10A N2 0.86 1.96 2.779(3) 157.6 2_676
O9 H9A O8 0.86 2.06 2.770(4) 140.2 2_264
