#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:17:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179370 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/67/4326738.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_4326738
loop_
_publ_author_name
'Chao Chen'
'Corinne A. Allen'
'Seth M. Cohen'
_publ_section_title
;
 Tandem Postsynthetic Modification of Metal-Organic Frameworks Using an
 Inverse-Electron-Demand Diels-Alder Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10534
_journal_page_last               10536
_journal_paper_doi               10.1021/ic2017598
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C46 H0 N O13 Zn4'
_chemical_formula_sum            'C46 H0 N O13 Zn4'
_chemical_formula_weight         1035.95
_chemical_name_common            UMCM-1-AMPent-T1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   40.9234(3)
_cell_length_b                   40.9234(3)
_cell_length_c                   17.3329(3)
_cell_measurement_temperature    200(2)
_cell_volume                     25138.8(5)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 v.1.0-2.1 (Bruker, 2006)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex'
_diffrn_measurement_method       ωφ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            104460
_diffrn_reflns_theta_full        50.47
_diffrn_reflns_theta_max         50.47
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.411
_exptl_crystal_description       needle
_exptl_crystal_F_000             3042
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.000059(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         9151
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0521
_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)+(0.0884P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                5331
_reflns_number_total             9151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2017598_si_002.cif
_cod_data_source_block           1
_cod_database_code               4326738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
C30 C 0.9814(9) 0.4483(8) 0.6944(11) 0.42(2) Uani 0.50 1 d PD
C4 C 0.7709(3) 0.3965(2) 0.7500 0.283(6) Uani 1 2 d SU
C22 C 0.7497(2) 0.6345(3) 0.3124(3) 0.321(6) Uani 1 1 d .
C28 C 0.9767(3) 0.4831(4) 0.5532(5) 0.276(6) Uani 1 1 d D
C29 C 1.0116(3) 0.5384(3) 0.5021(7) 0.311(7) Uani 1 1 d .
Zn1 Zn 0.897200(19) 0.57789(2) 0.7500 0.0967(3) Uani 1 2 d S
Zn2 Zn 0.972926(14) 0.600602(15) 0.84080(3) 0.1027(3) Uani 1 1 d .
Zn3 Zn 0.93066(2) 0.52346(2) 0.7500 0.1111(3) Uani 1 2 d S
O1 O 0.94314(9) 0.57556(9) 0.7500 0.0990(10) Uani 1 2 d S
O5 O 0.89227(10) 0.60125(11) 0.65778(18) 0.1300(12) Uani 1 1 d .
O2 O 0.87839(13) 0.49010(12) 0.7500 0.1596(19) Uani 1 2 d S
O8 O 1.01913(9) 0.64410(10) 0.81502(17) 0.1369(11) Uani 1 1 d .
O6 O 0.94742(10) 0.62013(10) 0.90126(17) 0.1490(12) Uani 1 1 d .
O3 O 0.85365(12) 0.52712(15) 0.7500 0.1636(18) Uani 1 2 d SU
O4 O 0.95150(14) 0.51081(14) 0.6629(3) 0.1839(18) Uani 1 1 d .
O7 O 0.98599(11) 0.56742(14) 0.8917(3) 0.2004(19) Uani 1 1 d .
C25 C 1.0660(2) 0.6964(2) 0.7500 0.142(3) Uani 1 2 d S
C10 C 0.91381(18) 0.61454(15) 0.6029(4) 0.1315(18) Uani 1 1 d .
C1 C 0.8513(2) 0.4959(2) 0.7500 0.131(2) Uani 1 2 d SU
C16 C 0.92474(17) 0.6422(2) 0.4696(4) 0.175(2) Uani 1 1 d .
C23 C 1.03256(18) 0.6585(2) 0.7500 0.116(2) Uani 1 2 d S
C14 C 0.8719(2) 0.6338(2) 0.3948(3) 0.191(3) Uani 1 1 d .
C5 C 0.7412(2) 0.3995(2) 0.7500 0.214(4) Uani 1 2 d SU
C15 C 0.91038(19) 0.6470(2) 0.3998(3) 0.208(3) Uani 1 1 d .
C19 C 0.82151(18) 0.6378(2) 0.3205(3) 0.218(4) Uani 1 1 d .
C8 C 0.7026(2) 0.3647(3) 0.7500 0.211(4) Uani 1 2 d S
C17 C 0.85400(19) 0.6356(2) 0.3197(3) 0.215(3) Uani 1 1 d .
C11 C 0.8996(2) 0.62291(17) 0.5293(3) 0.145(2) Uani 1 1 d .
C12 C 0.8613(2) 0.6109(2) 0.5266(3) 0.184(3) Uani 1 1 d .
C13 C 0.8474(2) 0.6162(3) 0.4584(4) 0.227(4) Uani 1 1 d .
C20 C 0.8036(3) 0.6361(4) 0.2500 0.243(6) Uani 1 2 d S
C2 C 0.8140(2) 0.4629(3) 0.7500 0.171(3) Uani 1 2 d SU
C3 C 0.8078(2) 0.4285(3) 0.7500 0.264(5) Uani 1 2 d SU
C21 C 0.7681(3) 0.6374(3) 0.2500 0.196(4) Uani 1 2 d S
C7 C 0.7835(3) 0.4648(3) 0.7500 0.263(5) Uani 1 2 d SU
C6 C 0.7458(3) 0.4325(3) 0.7500 0.264(5) Uani 1 2 d SU
C18 C 0.8695(3) 0.6323(3) 0.2500 0.231(5) Uani 1 2 d S
C27 C 0.9887(2) 0.5179(3) 0.5525(6) 0.192(3) Uani 1 1 d .
C26 C 0.9747(2) 0.5319(2) 0.6170(5) 0.182(3) Uani 1 1 d .
C9 C 0.6702(3) 0.3696(2) 0.7500 0.224(5) Uani 1 2 d S
C24 C 1.0829(2) 0.7141(2) 0.6858(3) 0.276(5) Uani 1 1 d .
C31 C 0.9914(9) 0.4204(6) 0.6633(14) 0.54(2) Uani 0.50 1 d PD
N1 N 0.9807(8) 0.4686(6) 0.6275(15) 0.55(2) Uani 0.50 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N1 C30 C31 104.2(15) . .
N1 C30 C30 143.8(12) . 10_557
C31 C30 C30 111.2(14) . 10_557
C5 C4 C3 122.2(8) . .
C21 C22 C24 124.1(6) . 8_566
C27 C28 N1 114.2(15) . .
C27 C28 C29 126.1(8) . 7_766
N1 C28 C29 100.8(13) . 7_766
C27 C29 C28 113.3(8) . 7_766
O5 Zn1 O5 112.34(19) 10_557 .
O5 Zn1 O1 111.80(11) 10_557 .
O5 Zn1 O1 111.80(11) . .
O5 Zn1 O3 105.23(14) 10_557 .
O5 Zn1 O3 105.23(14) . .
O1 Zn1 O3 109.98(17) . .
O8 Zn2 O7 105.97(16) . .
O8 Zn2 O6 103.52(15) . .
O7 Zn2 O6 116.73(19) . .
O8 Zn2 O1 111.96(12) . .
O7 Zn2 O1 108.98(18) . .
O6 Zn2 O1 109.58(14) . .
O8 Zn2 Zn2 76.34(9) . 10_557
O7 Zn2 Zn2 117.58(16) . 10_557
O6 Zn2 Zn2 123.21(11) . 10_557
O1 Zn2 Zn2 35.78(8) . 10_557
O2 Zn3 O4 107.52(17) . 10_557
O2 Zn3 O4 107.52(17) . .
O4 Zn3 O4 103.1(3) 10_557 .
O2 Zn3 O1 112.34(17) . .
O4 Zn3 O1 112.88(16) 10_557 .
O4 Zn3 O1 112.88(16) . .
O2 Zn3 Zn2 125.65(12) . 10_557
O4 Zn3 Zn2 124.33(15) 10_557 10_557
O4 Zn3 Zn2 77.49(15) . 10_557
O1 Zn3 Zn2 35.39(5) . 10_557
Zn3 O1 Zn1 109.20(16) . .
Zn3 O1 Zn2 109.47(10) . 10_557
Zn1 O1 Zn2 110.13(10) . 10_557
Zn3 O1 Zn2 109.47(10) . .
Zn1 O1 Zn2 110.13(10) . .
Zn2 O1 Zn2 108.43(16) 10_557 .
C10 O5 Zn1 129.4(4) . .
C1 O2 Zn3 131.5(5) . .
C23 O8 Zn2 130.3(4) . .
C10 O6 Zn2 131.1(4) 10_557 .
C1 O3 Zn1 131.4(5) . .
C26 O4 Zn3 128.3(5) . .
C26 O7 Zn2 132.5(5) 10_557 .
C24 C25 C24 115.1(7) 10_557 .
C24 C25 C23 122.4(4) 10_557 .
C24 C25 C23 122.4(4) . .
O5 C10 O6 126.4(6) . 10_557
O5 C10 C11 119.0(6) . .
O6 C10 C11 114.5(6) 10_557 .
O3 C1 O2 125.6(8) . .
O3 C1 C2 117.8(8) . .
O2 C1 C2 116.6(7) . .
C11 C16 C15 118.6(5) . .
O8 C23 O8 126.4(7) . 10_557
O8 C23 C25 116.8(3) . .
O8 C23 C25 116.8(3) 10_557 .
C15 C14 C13 121.6(5) . .
C15 C14 C17 121.2(6) . .
C13 C14 C17 117.2(6) . .
C6 C5 C4 117.5(9) . .
C6 C5 C8 122.1(8) . .
C4 C5 C8 120.4(8) . .
C14 C15 C16 118.3(5) . .
C17 C19 C20 119.0(5) . .
C9 C8 C9 122.2(8) 3_665 .
C9 C8 C5 119.5(9) 3_665 .
C9 C8 C5 118.3(9) . .
C19 C17 C18 120.9(5) . .
C19 C17 C14 120.1(5) . .
C18 C17 C14 118.8(5) . .
C12 C11 C16 123.9(5) . .
C12 C11 C10 116.2(6) . .
C16 C11 C10 119.8(6) . .
C13 C12 C11 117.0(5) . .
C12 C13 C14 120.3(5) . .
C19 C20 C19 120.2(7) 10_556 .
C19 C20 C21 119.7(3) 10_556 .
C19 C20 C21 119.7(3) . .
C7 C2 C3 113.2(9) . .
C7 C2 C1 123.1(9) . .
C3 C2 C1 123.7(8) . .
C2 C3 C4 122.8(8) . .
C22 C21 C22 114.2(8) . 10_556
C22 C21 C20 122.4(4) . .
C22 C21 C20 122.4(4) 10_556 .
C2 C7 C6 124.7(9) . .
C5 C6 C7 119.6(9) . .
C17 C18 C17 119.0(7) 10_556 .
C29 C27 C28 120.5(9) . .
C29 C27 C26 124.6(9) . .
C28 C27 C26 114.8(10) . .
O4 C26 O7 126.2(7) . 10_557
O4 C26 C27 122.3(8) . .
O7 C26 C27 110.6(8) 10_557 .
C8 C9 C8 117.8(8) 2_655 .
C25 C24 C22 121.2(6) . 9_656
C30 N1 C28 170(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C30 N1 1.436(19) .
C30 C31 1.492(18) .
C30 C30 1.93(4) 10_557
C4 C5 1.282(9) .
C4 C3 1.421(11) .
C22 C21 1.288(6) .
C22 C24 1.395(7) 8_566
C28 C27 1.252(10) .
C28 N1 1.461(19) .
C28 C29 1.533(12) 7_766
C29 C27 1.249(9) .
C29 C28 1.533(12) 7_766
Zn1 O5 1.924(3) 10_557
Zn1 O5 1.924(3) .
Zn1 O1 1.930(3) .
Zn1 O3 1.947(5) .
Zn2 O8 1.891(3) .
Zn2 O7 1.906(4) .
Zn2 O6 1.913(3) .
Zn2 O1 1.940(2) .
Zn2 Zn2 3.1476(10) 10_557
Zn3 O2 1.876(5) .
Zn3 O4 1.928(4) 10_557
Zn3 O4 1.928(4) .
Zn3 O1 1.928(3) .
Zn3 Zn2 3.1581(9) 10_557
O1 Zn2 1.940(2) 10_557
O5 C10 1.225(6) .
O2 C1 1.243(7) .
O8 C23 1.263(3) .
O6 C10 1.279(5) 10_557
O3 C1 1.234(7) .
O4 C26 1.207(8) .
O7 C26 1.296(8) 10_557
C25 C24 1.318(6) 10_557
C25 C24 1.318(6) .
C25 C23 1.470(9) .
C10 O6 1.279(5) 10_557
C10 C11 1.510(7) .
C1 C2 1.446(10) .
C16 C11 1.393(7) .
C16 C15 1.400(6) .
C23 O8 1.263(3) 10_557
C14 C15 1.389(7) .
C14 C13 1.420(8) .
C14 C17 1.513(6) .
C5 C6 1.268(10) .
C5 C8 1.506(10) .
C19 C17 1.376(6) .
C19 C20 1.410(5) .
C8 C9 1.370(8) 3_665
C8 C9 1.438(9) .
C17 C18 1.402(6) .
C11 C12 1.391(6) .
C12 C13 1.375(7) .
C20 C19 1.410(5) 10_556
C20 C21 1.478(9) .
C2 C7 1.289(10) .
C2 C3 1.298(9) .
C21 C22 1.288(6) 10_556
C7 C6 1.446(11) .
C18 C17 1.402(6) 10_556
C27 C26 1.495(10) .
C26 O7 1.296(8) 10_557
C9 C8 1.370(9) 2_655
C24 C22 1.395(8) 9_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.004 -0.010 20411 3646 ' '
