#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513329.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_4513329
loop_
_publ_author_name
'Wang, Shu-Long'
'Hu, Fei-Long'
'Zhou, Ju-Ying'
'Zhou, Yan'
'Huang, Qin'
'Lang, Jian-Ping'
_publ_section_title
;
 Rigidity versus Flexibility of Ligands in the Assembly of Entangled
 Coordination Polymers Based on Bi- and Tetra Carboxylates and N-Donor
 Ligands
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4087
_journal_paper_doi               10.1021/acs.cgd.5b00642
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C35 H30 N2 O6 Zn'
_chemical_formula_weight         640.00
_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                96.54(3)
_cell_angle_beta                 100.43(3)
_cell_angle_gamma                106.40(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1199(18)
_cell_length_b                   11.616(2)
_cell_length_c                   15.685(3)
_cell_measurement_reflns_used    5213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      3.1680
_cell_volume                     1543.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15045
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0810
_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)+(0.0411P)²+0.3981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                4182
_reflns_number_total             6970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00642_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513327--4513333.cif.
;
_cod_original_cell_volume        1543.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513329
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 0.56650(6) 0.49368(4) 0.31735(3) 0.04663(18) Uani 1 1 d .
O4 O 0.9749(3) 0.2162(3) -0.04054(18) 0.0584(9) Uani 1 1 d .
O6 O 0.6914(3) 0.4815(2) 0.2332(2) 0.0586(9) Uani 1 1 d .
N1 N 0.4466(4) 0.3216(3) 0.3332(2) 0.0461(9) Uani 1 1 d .
N2 N 0.3866(4) 0.5639(3) 0.2992(2) 0.0418(8) Uani 1 1 d .
O2 O 0.7072(3) -0.4473(2) -0.56635(19) 0.0603(9) Uani 1 1 d .
O1 O 0.7230(4) -0.2648(3) -0.6001(2) 0.0712(10) Uani 1 1 d .
C15 C 0.9118(5) -0.2780(4) -0.4782(3) 0.0431(10) Uani 1 1 d .
C17 C 0.7127(5) 0.3637(4) 0.1059(3) 0.0445(10) Uani 1 1 d .
C19 C 0.2963(5) 0.0822(3) 0.3499(3) 0.0443(10) Uani 1 1 d .
O5 O 0.4717(4) 0.3828(3) 0.1334(2) 0.0745(10) Uani 1 1 d .
C22 C 0.5013(5) 0.2699(4) 0.3983(3) 0.0535(12) Uani 1 1 d .
H22 H 0.5927 0.3157 0.4390 0.064 Uiso 1 1 calc R
C24 C 0.2382(5) 0.1356(4) 0.2835(3) 0.0663(14) Uani 1 1 d .
H24 H 0.1465 0.0917 0.2423 0.080 Uiso 1 1 calc R
C26 C 0.9833(5) -0.1536(4) -0.4567(3) 0.0492(11) Uani 1 1 d .
H26 H 0.9409 -0.1029 -0.4882 0.059 Uiso 1 1 calc R
C27 C 0.3253(5) 0.5957(4) 0.2259(3) 0.0472(11) Uani 1 1 d .
H27 H 0.3603 0.5791 0.1751 0.057 Uiso 1 1 calc R
O3 O 1.3134(4) -0.1396(3) -0.2787(2) 0.0802(11) Uani 1 1 d .
C30 C 0.1554(5) 0.6789(3) 0.2966(3) 0.0449(11) Uani 1 1 d .
C34 C 1.3208(5) 0.0537(4) -0.1927(3) 0.0522(12) Uani 1 1 d .
C35 C 1.1792(5) -0.1766(4) -0.3439(3) 0.0548(12) Uani 1 1 d .
C37 C 1.2027(5) 0.1799(4) -0.0745(3) 0.0509(12) Uani 1 1 d .
C40 C 0.6154(6) 0.4118(4) 0.1589(3) 0.0533(12) Uani 1 1 d .
C41 C 0.6451(5) 0.2785(4) 0.0293(3) 0.0554(12) Uani 1 1 d .
H41 H 0.5368 0.2528 0.0090 0.067 Uiso 1 1 calc R
C42 C 0.2106(5) 0.6529(4) 0.2225(3) 0.0521(12) Uani 1 1 d .
H42 H 0.1704 0.6741 0.1698 0.063 Uiso 1 1 calc R
C43 C 0.4309(5) 0.1536(4) 0.4087(3) 0.0567(12) Uani 1 1 d .
H43 H 0.4742 0.1226 0.4557 0.068 Uiso 1 1 calc R
C44 C 0.7699(5) -0.3301(4) -0.5537(3) 0.0482(11) Uani 1 1 d .
C48 C 0.2227(5) -0.0481(3) 0.3588(3) 0.0553(12) Uani 1 1 d .
H48A H 0.1804 -0.0481 0.4113 0.066 Uiso 1 1 calc R
H48B H 0.3045 -0.0867 0.3677 0.066 Uiso 1 1 calc R
C50 C 0.8952(5) 0.2688(4) 0.0101(3) 0.0477(11) Uani 1 1 d .
C52 C 1.1419(5) 0.2493(5) -0.0101(3) 0.0730(16) Uani 1 1 d .
H52A H 1.1678 0.2292 0.0479 0.088 Uiso 1 1 calc R
H52B H 1.1891 0.3363 -0.0064 0.088 Uiso 1 1 calc R
C53 C 0.2182(5) 0.6442(4) 0.3711(3) 0.0574(12) Uani 1 1 d .
H53 H 0.1842 0.6591 0.4225 0.069 Uiso 1 1 calc R
C56 C 0.0329(5) 0.7418(4) 0.2945(3) 0.0622(14) Uani 1 1 d .
H56A H -0.0025 0.7398 0.3492 0.075 Uiso 1 1 calc R
H56B H -0.0564 0.6981 0.2468 0.075 Uiso 1 1 calc R
C57 C 0.9654(5) 0.3533(4) 0.0869(3) 0.0651(14) Uani 1 1 d .
H57 H 1.0738 0.3790 0.1070 0.078 Uiso 1 1 calc R
C58 C 0.0939(5) -0.1247(3) 0.2819(3) 0.0577(13) Uani 1 1 d .
H58A H 0.1333 -0.1223 0.2285 0.069 Uiso 1 1 calc R
H58B H 0.0078 -0.0905 0.2751 0.069 Uiso 1 1 calc R
C61 C 1.3340(5) 0.1735(4) -0.1940(3) 0.0570(13) Uani 1 1 d .
H61 H 1.3809 0.2128 -0.2352 0.068 Uiso 1 1 calc R
C64 C 1.1158(5) -0.1019(4) -0.3899(3) 0.0557(12) Uani 1 1 d .
H64 H 1.1614 -0.0177 -0.3764 0.067 Uiso 1 1 calc R
C66 C 0.7349(5) 0.2315(4) -0.0174(3) 0.0572(13) Uani 1 1 d .
H66 H 0.6865 0.1737 -0.0683 0.069 Uiso 1 1 calc R
C67 C 0.3321(5) 0.5869(4) 0.3711(3) 0.0536(12) Uani 1 1 d .
H67 H 0.3723 0.5634 0.4228 0.064 Uiso 1 1 calc R
C69 C 1.1105(6) -0.3016(4) -0.3646(3) 0.0612(13) Uani 1 1 d .
H69 H 1.1537 -0.3523 -0.3335 0.073 Uiso 1 1 calc R
C71 C 0.9778(6) -0.3510(4) -0.4315(3) 0.0566(12) Uani 1 1 d .
H71 H 0.9322 -0.4352 -0.4452 0.068 Uiso 1 1 calc R
C72 C 1.3942(5) -0.0126(5) -0.2527(3) 0.0852(19) Uani 1 1 d .
H72A H 1.3978 0.0243 -0.3051 0.102 Uiso 1 1 calc R
H72B H 1.5013 -0.0018 -0.2229 0.102 Uiso 1 1 calc R
C75 C 0.3149(6) 0.2541(4) 0.2776(3) 0.0704(15) Uani 1 1 d .
H75 H 0.2721 0.2881 0.2323 0.084 Uiso 1 1 calc R
C76 C 1.2775(5) 0.2367(4) -0.1339(3) 0.0595(13) Uani 1 1 d .
H76 H 1.2904 0.3190 -0.1339 0.071 Uiso 1 1 calc R
C77 C 1.1874(5) 0.0589(4) -0.0757(3) 0.0633(13) Uani 1 1 d .
H77 H 1.1363 0.0182 -0.0365 0.076 Uiso 1 1 calc R
C82 C 0.8732(5) 0.3991(4) 0.1332(3) 0.0621(14) Uani 1 1 d .
H82 H 0.9213 0.4559 0.1846 0.075 Uiso 1 1 calc R
C84 C 1.2462(6) -0.0036(4) -0.1339(3) 0.0642(13) Uani 1 1 d .
H84 H 1.2350 -0.0855 -0.1333 0.077 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
O6 Zn1 O2 107.92(13) . 1_566
O6 Zn1 N2 123.90(14) . .
O2 Zn1 N2 113.65(13) 1_566 .
O6 Zn1 N1 109.33(13) . .
O2 Zn1 N1 99.83(14) 1_566 .
N2 Zn1 N1 99.03(13) . .
C50 O4 C52 117.2(3) . .
C40 O6 Zn1 114.6(3) . .
C75 N1 C22 116.2(4) . .
C75 N1 Zn1 122.2(3) . .
C22 N1 Zn1 121.6(3) . .
C27 N2 C67 117.8(4) . .
C27 N2 Zn1 126.6(3) . .
C67 N2 Zn1 115.4(3) . .
C44 O2 Zn1 110.7(3) . 1_544
C71 C15 C26 117.9(4) . .
C71 C15 C44 122.1(4) . .
C26 C15 C44 120.0(4) . .
C82 C17 C41 117.3(4) . .
C82 C17 C40 121.1(4) . .
C41 C17 C40 121.6(4) . .
C24 C19 C43 116.3(4) . .
C24 C19 C48 123.5(4) . .
C43 C19 C48 120.2(4) . .
N1 C22 C43 123.8(4) . .
N1 C22 H22 118.1 . .
C43 C22 H22 118.1 . .
C19 C24 C75 120.3(4) . .
C19 C24 H24 119.8 . .
C75 C24 H24 119.8 . .
C15 C26 C64 122.0(4) . .
C15 C26 H26 119.0 . .
C64 C26 H26 119.0 . .
N2 C27 C42 122.1(4) . .
N2 C27 H27 119.0 . .
C42 C27 H27 119.0 . .
C35 O3 C72 118.6(4) . .
C53 C30 C42 116.5(4) . .
C53 C30 C56 121.9(4) . .
C42 C30 C56 121.5(5) . .
C61 C34 C84 119.1(4) . .
C61 C34 C72 120.2(5) . .
C84 C34 C72 120.6(5) . .
O3 C35 C64 125.9(4) . .
O3 C35 C69 114.0(5) . .
C64 C35 C69 120.0(4) . .
C77 C37 C76 117.8(4) . .
C77 C37 C52 121.6(5) . .
C76 C37 C52 120.6(5) . .
O5 C40 O6 123.3(4) . .
O5 C40 C17 121.2(4) . .
O6 C40 C17 115.5(4) . .
C66 C41 C17 121.3(4) . .
C66 C41 H41 119.3 . .
C17 C41 H41 119.3 . .
C30 C42 C27 120.7(4) . .
C30 C42 H42 119.7 . .
C27 C42 H42 119.7 . .
C22 C43 C19 120.2(4) . .
C22 C43 H43 119.9 . .
C19 C43 H43 119.9 . .
O1 C44 O2 123.6(4) . .
O1 C44 C15 121.1(4) . .
O2 C44 C15 115.4(4) . .
C19 C48 C58 115.7(4) . .
C19 C48 H48A 108.4 . .
C58 C48 H48A 108.4 . .
C19 C48 H48B 108.4 . .
C58 C48 H48B 108.4 . .
H48A C48 H48B 107.4 . .
O4 C50 C66 116.5(3) . .
O4 C50 C57 124.4(4) . .
C66 C50 C57 119.0(4) . .
O4 C52 C37 107.8(3) . .
O4 C52 H52A 110.2 . .
C37 C52 H52A 110.2 . .
O4 C52 H52B 110.2 . .
C37 C52 H52B 110.2 . .
H52A C52 H52B 108.5 . .
C30 C53 C67 120.6(4) . .
C30 C53 H53 119.7 . .
C67 C53 H53 119.7 . .
C30 C56 C58 112.4(3) . 1_565
C30 C56 H56A 109.1 . .
C58 C56 H56A 109.1 1_565 .
C30 C56 H56B 109.1 . .
C58 C56 H56B 109.1 1_565 .
H56A C56 H56B 107.9 . .
C82 C57 C50 119.5(4) . .
C82 C57 H57 120.3 . .
C50 C57 H57 120.3 . .
C48 C58 C56 111.9(4) . 1_545
C48 C58 H58A 109.2 . .
C56 C58 H58A 109.2 1_545 .
C48 C58 H58B 109.2 . .
C56 C58 H58B 109.2 1_545 .
H58A C58 H58B 107.9 . .
C34 C61 C76 120.0(4) . .
C34 C61 H61 120.0 . .
C76 C61 H61 120.0 . .
C35 C64 C26 119.0(4) . .
C35 C64 H64 120.5 . .
C26 C64 H64 120.5 . .
C50 C66 C41 120.7(4) . .
C50 C66 H66 119.6 . .
C41 C66 H66 119.6 . .
N2 C67 C53 122.3(4) . .
N2 C67 H67 118.8 . .
C53 C67 H67 118.8 . .
C71 C69 C35 119.8(4) . .
C71 C69 H69 120.1 . .
C35 C69 H69 120.1 . .
C15 C71 C69 121.1(4) . .
C15 C71 H71 119.4 . .
C69 C71 H71 119.4 . .
O3 C72 C34 114.0(4) . .
O3 C72 H72A 108.7 . .
C34 C72 H72A 108.7 . .
O3 C72 H72B 108.7 . .
C34 C72 H72B 108.7 . .
H72A C72 H72B 107.6 . .
N1 C75 C24 123.2(4) . .
N1 C75 H75 118.4 . .
C24 C75 H75 118.4 . .
C37 C76 C61 121.2(4) . .
C37 C76 H76 119.4 . .
C61 C76 H76 119.4 . .
C37 C77 C84 121.2(4) . .
C37 C77 H77 119.4 . .
C84 C77 H77 119.4 . .
C17 C82 C57 122.2(4) . .
C17 C82 H82 118.9 . .
C57 C82 H82 118.9 . .
C34 C84 C77 120.6(5) . .
C34 C84 H84 119.7 . .
C77 C84 H84 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.911(3) .
Zn1 O2 1.953(3) 1_566
Zn1 N2 2.019(3) .
Zn1 N1 2.056(3) .
O4 C50 1.372(4) .
O4 C52 1.436(5) .
O6 C40 1.292(5) .
N1 C75 1.324(5) .
N1 C22 1.333(5) .
N2 C27 1.324(5) .
N2 C67 1.342(5) .
O2 C44 1.294(5) .
O2 Zn1 1.953(3) 1_544
O1 C44 1.219(5) .
C15 C71 1.375(6) .
C15 C26 1.380(5) .
C15 C44 1.511(6) .
C17 C82 1.374(5) .
C17 C41 1.386(5) .
C17 C40 1.494(5) .
C19 C24 1.372(6) .
C19 C43 1.373(5) .
C19 C48 1.507(5) .
O5 C40 1.233(5) .
C22 C43 1.365(6) .
C22 H22 0.9300 .
C24 C75 1.379(6) .
C24 H24 0.9300 .
C26 C64 1.381(5) .
C26 H26 0.9300 .
C27 C42 1.385(6) .
C27 H27 0.9300 .
O3 C35 1.370(5) .
O3 C72 1.424(6) .
C30 C53 1.361(6) .
C30 C42 1.384(6) .
C30 C56 1.496(5) .
C34 C61 1.365(6) .
C34 C84 1.366(6) .
C34 C72 1.510(6) .
C35 C64 1.373(6) .
C35 C69 1.383(6) .
C37 C77 1.370(6) .
C37 C76 1.374(6) .
C37 C52 1.499(5) .
C41 C66 1.372(5) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 H43 0.9300 .
C48 C58 1.510(5) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C50 C66 1.372(5) .
C50 C57 1.385(5) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C67 1.383(6) .
C53 H53 0.9300 .
C56 C58 1.541(5) 1_565
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C82 1.381(5) .
C57 H57 0.9300 .
C58 C56 1.541(5) 1_545
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C61 C76 1.387(6) .
C61 H61 0.9300 .
C64 H64 0.9300 .
C66 H66 0.9300 .
C67 H67 0.9300 .
C69 C71 1.381(6) .
C69 H69 0.9300 .
C71 H71 0.9300 .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 C84 1.376(6) .
C77 H77 0.9300 .
C82 H82 0.9300 .
C84 H84 0.9300 .
