#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:57:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179548 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501728.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_4501728
loop_
_publ_author_name
'Jing, Xuemin'
'Meng, He'
'Li, Guanghua'
'Yu, Yang'
'Huo, Qisheng'
'Eddaoudi, Mohamed'
'Liu, Yunling'
_publ_section_title
;
 Construction of Three Metal−Organic Frameworks Based on
 Multifunctional T-Shaped Tripodal Ligands, H3PyImDC
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3489
_journal_paper_doi               10.1021/cg1003403
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C42 H45 N13 O17 Zn3'
_chemical_formula_sum            'C42 H45 N13 O17 Zn3'
_chemical_formula_weight         1200.02
_chemical_melting_point          ?
_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                 92.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.206(4)
_cell_length_b                   18.320(4)
_cell_length_c                   14.765(3)
_cell_measurement_reflns_used    4309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.07
_cell_volume                     4921.1(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.1074
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11330
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.5918
_exptl_absorpt_correction_T_min  0.3047
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0705
_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)+(0.0733P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                2626
_reflns_number_total             4309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1003403_si_002.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        4921.2(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4501728
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
Zn1 Zn 0.17266(5) 0.23850(5) 0.22551(6) 0.0209(3) Uani 1 1 d .
Zn2 Zn 0.5000 0.11826(6) 0.2500 0.0190(3) Uani 1 2 d S
O1 O 0.1842(3) 0.2209(3) 0.3759(3) 0.0252(12) Uani 1 1 d .
O2 O 0.2583(3) 0.1656(3) 0.4769(4) 0.0246(13) Uani 1 1 d .
H2 H 0.301(7) 0.143(6) 0.491(8) 0.100 Uiso 1 1 d .
O3 O 0.4800(3) 0.1114(3) 0.3916(3) 0.0232(12) Uani 1 1 d .
O4 O 0.3864(3) 0.1180(3) 0.4836(3) 0.0269(13) Uani 1 1 d .
O5 O 0.1550(3) 0.1190(3) 0.2198(4) 0.0266(13) Uani 1 1 d .
O6 O 0.0674(3) 0.0366(3) 0.2395(4) 0.0376(15) Uani 1 1 d .
H6 H 0.0000 0.037(8) 0.2500 0.100 Uiso 1 2 d S
O7 O 0.1883(3) 0.3499(3) 0.2406(4) 0.0270(13) Uani 1 1 d .
O8 O 0.0604(5) 0.0745(5) 1.0142(7) 0.099(3) Uani 1 1 d .
O1W O 0.1681(10) 0.0302(10) 0.9015(13) 0.101(6) Uani 0.50 1 d P
N1 N 0.2847(3) 0.2133(3) 0.2437(4) 0.0226(15) Uani 1 1 d .
N2 N 0.3992(3) 0.1652(3) 0.2489(4) 0.0186(14) Uani 1 1 d .
N3 N 0.3414(3) 0.2463(3) -0.0829(4) 0.0215(15) Uani 1 1 d .
N4 N 0.0604(3) 0.2321(3) 0.2432(4) 0.0196(14) Uani 1 1 d .
N5 N 0.0000 0.5058(4) 0.2500 0.021(2) Uani 1 2 d S
N6 N 0.2312(4) 0.4513(4) 0.3123(5) 0.0385(19) Uani 1 1 d .
N7 N -0.0288(6) 0.1405(6) 0.9412(8) 0.084(2) Uani 1 1 d .
C1 C 0.3459(4) 0.1985(4) 0.1977(5) 0.0184(17) Uani 1 1 d .
C2 C 0.3012(4) 0.1880(4) 0.3295(5) 0.0210(17) Uani 1 1 d .
C3 C 0.3697(4) 0.1597(4) 0.3338(5) 0.0189(16) Uani 1 1 d .
C4 C 0.2442(4) 0.1921(4) 0.3976(5) 0.0218(17) Uani 1 1 d .
C5 C 0.4148(4) 0.1272(4) 0.4089(5) 0.0196(17) Uani 1 1 d .
C6 C 0.3644(4) 0.1813(4) -0.0517(5) 0.0230(18) Uani 1 1 d .
H6A H 0.3779 0.1458 -0.0929 0.100 Uiso 1 1 calc .
C7 C 0.3685(4) 0.1657(4) 0.0375(5) 0.0268(19) Uani 1 1 d .
H7 H 0.3843 0.1196 0.0562 0.100 Uiso 1 1 calc .
C8 C 0.3499(4) 0.2164(4) 0.1015(5) 0.0233(18) Uani 1 1 d .
C9 C 0.3292(4) 0.2848(4) 0.0694(5) 0.0230(18) Uani 1 1 d .
H9 H 0.3174 0.3216 0.1097 0.100 Uiso 1 1 calc .
C10 C 0.3262(4) 0.2979(4) -0.0225(5) 0.0228(18) Uani 1 1 d .
H10 H 0.3132 0.3442 -0.0432 0.100 Uiso 1 1 calc .
C11 C 0.0000 0.2726(5) 0.2500 0.018(2) Uani 1 2 d S
C12 C 0.0380(4) 0.1621(4) 0.2444(5) 0.0223(18) Uani 1 1 d .
C13 C 0.0902(4) 0.1030(4) 0.2344(5) 0.0239(18) Uani 1 1 d .
C14 C 0.0239(4) 0.4668(4) 0.3231(5) 0.0243(18) Uani 1 1 d .
H14 H 0.0392 0.4921 0.3750 0.100 Uiso 1 1 calc .
C15 C 0.0269(4) 0.3917(4) 0.3248(5) 0.0213(17) Uani 1 1 d .
H15 H 0.0465 0.3672 0.3754 0.100 Uiso 1 1 calc .
C16 C 0.0000 0.3533(5) 0.2500 0.015(2) Uani 1 2 d S
C17 C 0.2169(4) 0.3817(5) 0.3057(6) 0.031(2) Uani 1 1 d .
H17 H 0.2298 0.3531 0.3559 0.100 Uiso 1 1 calc .
C18 C 0.2629(8) 0.4857(6) 0.3926(7) 0.077(4) Uani 1 1 d .
H18A H 0.2691 0.5369 0.3816 0.100 Uiso 1 1 calc .
H18B H 0.3098 0.4640 0.4076 0.100 Uiso 1 1 calc .
H18C H 0.2308 0.4790 0.4421 0.100 Uiso 1 1 calc .
C19 C 0.2121(7) 0.4985(6) 0.2381(10) 0.084(4) Uani 1 1 d .
H19A H 0.2257 0.5477 0.2535 0.100 Uiso 1 1 calc .
H19B H 0.1600 0.4962 0.2253 0.100 Uiso 1 1 calc .
H19C H 0.2376 0.4834 0.1855 0.100 Uiso 1 1 calc .
C20 C 0.0124(11) 0.0841(9) 0.9501(11) 0.122(6) Uani 1 1 d .
H20 H 0.0070 0.0475 0.9067 0.100 Uiso 1 1 calc .
C21 C -0.0803(8) 0.1442(6) 0.8693(9) 0.084(2) Uani 1 1 d .
H21A H -0.1081 0.1885 0.8736 0.100 Uiso 1 1 calc .
H21B H -0.1128 0.1031 0.8716 0.100 Uiso 1 1 calc .
H21C H -0.0555 0.1436 0.8131 0.100 Uiso 1 1 calc .
C22 C -0.0268(7) 0.2011(6) 1.0008(9) 0.084(2) Uani 1 1 d .
H22A H -0.0628 0.2364 0.9805 0.100 Uiso 1 1 calc .
H22B H 0.0212 0.2229 1.0013 0.100 Uiso 1 1 calc .
H22C H -0.0374 0.1852 1.0608 0.100 Uiso 1 1 calc .
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
O7 Zn1 N4 100.1(2) . .
O7 Zn1 N1 94.2(2) . .
N4 Zn1 N1 158.3(2) . .
O7 Zn1 N3 89.4(2) . 7
N4 Zn1 N3 92.8(2) . 7
N1 Zn1 N3 103.6(2) . 7
O7 Zn1 O5 176.0(2) . .
N4 Zn1 O5 78.9(2) . .
N1 Zn1 O5 85.8(2) . .
N3 Zn1 O5 94.6(2) 7 .
O7 Zn1 O1 91.6(2) . .
N4 Zn1 O1 85.6(2) . .
N1 Zn1 O1 77.8(2) . .
N3 Zn1 O1 178.3(2) 7 .
O5 Zn1 O1 84.49(19) . .
N2 Zn2 N2 129.8(3) 2_655 .
N2 Zn2 N5 115.11(16) 2_655 3_545
N2 Zn2 N5 115.11(16) . 3_545
N2 Zn2 O3 101.8(2) 2_655 .
N2 Zn2 O3 81.1(2) . .
N5 Zn2 O3 86.63(13) 3_545 .
N2 Zn2 O3 81.1(2) 2_655 2_655
N2 Zn2 O3 101.8(2) . 2_655
N5 Zn2 O3 86.63(13) 3_545 2_655
O3 Zn2 O3 173.3(3) . 2_655
C4 O1 Zn1 111.3(5) . .
C4 O2 H2 122(8) . .
C5 O3 Zn2 112.5(5) . .
C13 O5 Zn1 111.3(5) . .
C13 O6 H6 109(7) . .
C17 O7 Zn1 127.3(5) . .
C1 N1 C2 103.9(6) . .
C1 N1 Zn1 142.5(5) . .
C2 N1 Zn1 111.7(4) . .
C1 N2 C3 104.1(6) . .
C1 N2 Zn2 145.7(5) . .
C3 N2 Zn2 110.1(5) . .
C10 N3 C6 118.0(7) . .
C10 N3 Zn1 123.2(5) . 7
C6 N3 Zn1 118.8(5) . 7
C11 N4 C12 106.2(6) . .
C11 N4 Zn1 142.8(5) . .
C12 N4 Zn1 110.9(4) . .
C14 N5 C14 116.2(9) 2 .
C14 N5 Zn2 121.9(4) 2 3_455
C14 N5 Zn2 121.9(4) . 3_455
C17 N6 C19 119.5(9) . .
C17 N6 C18 124.1(8) . .
C19 N6 C18 116.4(8) . .
C20 N7 C21 119.6(12) . .
C20 N7 C22 124.6(13) . .
C21 N7 C22 115.8(11) . .
N2 C1 N1 113.4(6) . .
N2 C1 C8 125.6(6) . .
N1 C1 C8 121.0(6) . .
C3 C2 N1 110.0(6) . .
C3 C2 C4 131.4(7) . .
N1 C2 C4 118.6(6) . .
C2 C3 N2 108.6(6) . .
C2 C3 C5 132.4(7) . .
N2 C3 C5 119.0(6) . .
O1 C4 O2 122.6(6) . .
O1 C4 C2 118.7(7) . .
O2 C4 C2 118.7(7) . .
O4 C5 O3 125.0(7) . .
O4 C5 C3 118.8(6) . .
O3 C5 C3 116.1(7) . .
N3 C6 C7 122.1(7) . .
N3 C6 H6A 119.0 . .
C7 C6 H6A 119.0 . .
C6 C7 C8 121.4(7) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C9 116.5(7) . .
C7 C8 C1 122.5(7) . .
C9 C8 C1 120.8(7) . .
C10 C9 C8 119.6(7) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N3 C10 C9 122.3(7) . .
N3 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
N4 C11 N4 112.3(9) 2 .
N4 C11 C16 123.9(4) 2 .
N4 C11 C16 123.9(4) . .
N4 C12 C12 107.6(4) . 2
N4 C12 C13 120.6(6) . .
C12 C12 C13 131.7(4) 2 .
O5 C13 O6 122.9(7) . .
O5 C13 C12 118.1(7) . .
O6 C13 C12 119.0(6) . .
N5 C14 C15 123.6(7) . .
N5 C14 H14 118.2 . .
C15 C14 H14 118.2 . .
C14 C15 C16 118.7(7) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C15 C16 C15 118.9(9) . 2
C15 C16 C11 120.5(5) . .
C15 C16 C11 120.5(5) 2 .
O7 C17 N6 127.0(8) . .
O7 C17 H17 116.5 . .
N6 C17 H17 116.5 . .
N6 C18 H18A 109.5 . .
N6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N6 C19 H19A 109.5 . .
N6 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N6 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O8 C20 N7 124.7(15) . .
O8 C20 H20 117.7 . .
N7 C20 H20 117.7 . .
N7 C21 H21A 109.5 . .
N7 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N7 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N7 C22 H22A 109.5 . .
N7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 2.072(5) .
Zn1 N4 2.074(6) .
Zn1 N1 2.100(6) .
Zn1 N3 2.130(6) 7
Zn1 O5 2.214(5) .
Zn1 O1 2.246(5) .
Zn2 N2 2.025(6) 2_655
Zn2 N2 2.025(6) .
Zn2 N5 2.061(8) 3_545
Zn2 O3 2.139(5) .
Zn2 O3 2.139(5) 2_655
O1 C4 1.244(9) .
O2 C4 1.284(9) .
O2 H2 0.90(12) .
O3 C5 1.259(8) .
O4 C5 1.246(9) .
O5 C13 1.243(8) .
O6 C13 1.290(9) .
O6 H6 1.242(5) .
O7 C17 1.223(9) .
O8 C20 1.275(17) .
N1 C1 1.354(8) .
N1 C2 1.371(9) .
N2 C1 1.353(9) .
N2 C3 1.386(9) .
N3 C10 1.335(9) .
N3 C6 1.339(9) .
N3 Zn1 2.130(6) 7
N4 C11 1.334(8) .
N4 C12 1.345(9) .
N5 C14 1.352(8) 2
N5 C14 1.352(8) .
N5 Zn2 2.061(8) 3_455
N6 C17 1.305(10) .
N6 C19 1.429(13) .
N6 C18 1.444(13) .
N7 C20 1.280(19) .
N7 C21 1.392(15) .
N7 C22 1.417(15) .
C1 C8 1.462(10) .
C2 C3 1.351(10) .
C2 C4 1.474(9) .
C3 C5 1.479(10) .
C6 C7 1.347(10) .
C6 H6A 0.9300 .
C7 C8 1.377(10) .
C7 H7 0.9300 .
C8 C9 1.387(10) .
C9 C10 1.377(10) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 N4 1.334(8) 2
C11 C16 1.478(13) .
C12 C12 1.400(14) 2
C12 C13 1.452(10) .
C14 C15 1.377(10) .
C14 H14 0.9300 .
C15 C16 1.383(9) .
C15 H15 0.9300 .
C16 C15 1.383(9) 2
C17 H17 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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
O2 H2 O4 0.90(12) 1.63(12) 2.490(7) 158(12) .
O6 H6 O6 1.242(5) 1.242(5) 2.484(10) 179(14) 2
