#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:28:27 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178951 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/80/4118018.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_4118018
loop_
_publ_author_name
'Sebastian Henke'
'Andreas Schneemann'
'Annika Wütscher'
'Roland A. Fischer'
_publ_section_title
;
 Directing the Breathing Behavior of Pillared-Layered Metal-Organic
 Frameworks via a Systematic Library of Functionalized Linkers Bearing
 Flexible Substituents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9464
_journal_page_last               9474
_journal_paper_doi               10.1021/ja302991b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C34 H28 N2 O12 Zn2'
_chemical_formula_weight         787.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m 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                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.898(3)
_cell_length_b                   10.898(3)
_cell_length_c                   9.591(4)
_cell_measurement_reflns_used    418
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      29.0241
_cell_measurement_theta_min      2.8234
_cell_volume                     1139.1(6)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      108(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1656
_diffrn_reflns_av_sigmaI/netI    0.0836
_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       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6428
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         634
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0779
_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)+(0.1075P)²+1.6174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2082
_reflns_number_gt                539
_reflns_number_total             634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302991b_si_006.cif
_cod_data_source_block           BPY-DMOF
_cod_original_cell_volume        1139.2(6)
_cod_database_code               4118018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, 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
C5 C 0.0902(16) 0.0902(16) 0.086(3) 0.043(6) Uani 0.38 2 d SPU
Zn1 Zn 0.0000 0.0000 0.34815(19) 0.0192(7) Uani 1 8 d S
N1 N 0.0000 0.0000 0.1338(11) 0.018(3) Uani 1 8 d S
C1 C 0.2354(10) 0.0000 0.5000 0.030(3) Uani 1 4 d S
C2 C 0.3722(11) 0.0000 0.5000 0.041(3) Uani 1 4 d SD
O1 O 0.1824(7) 0.0281(8) 0.3886(7) 0.029(3) Uani 0.50 1 d P
C3 C 0.4385(11) 0.0479(15) 0.3875(11) 0.057(5) Uani 0.50 1 d PD
C4 C 0.132(2) 0.0000 0.083(2) 0.033(5) Uani 0.38 2 d SPU
O2 O 0.382(2) 0.102(2) 0.272(2) 0.081(7) Uani 0.25 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 0.0033 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
C4 C5 C4 140(4) 3 .
C4 C5 N1 71.7(18) 3 .
C4 C5 N1 71.7(18) . .
C4 C5 C5 88.2(18) 3 10
C4 C5 C5 88.2(18) . 10
N1 C5 C5 108.2(11) . 10
C4 C5 C4 54.4(19) 3 12
C4 C5 C4 114(2) . 12
N1 C5 C4 94.5(14) . 12
C5 C5 C4 33.8(6) 10 12
C4 C5 C4 114(2) 3 10
C4 C5 C4 54.4(19) . 10
N1 C5 C4 94.5(14) . 10
C5 C5 C4 33.8(6) 10 10
C4 C5 C4 63.2(13) 12 10
C4 C5 C5 115.1(18) 3 4
C4 C5 C5 25.1(18) . 4
N1 C5 C5 47.8(3) . 4
C5 C5 C5 90.000(1) 10 4
C4 C5 C5 103.7(9) 12 4
C4 C5 C5 59.7(7) 10 4
C4 C5 C5 25.1(17) 3 3
C4 C5 C5 115.1(18) . 3
N1 C5 C5 47.8(3) . 3
C5 C5 C5 90.0 10 3
C4 C5 C5 59.7(7) 12 3
C4 C5 C5 103.7(9) 10 3
C5 C5 C5 90.0 4 3
O1 Zn1 O1 71.0(5) 16 .
O1 Zn1 O1 87.95(7) 16 13
O1 Zn1 O1 17.2(5) . 13
O1 Zn1 O1 17.2(5) 16 3
O1 Zn1 O1 87.95(7) . 3
O1 Zn1 O1 104.7(5) 13 3
O1 Zn1 O1 158.2(4) 16 15
O1 Zn1 O1 104.7(5) . 15
O1 Zn1 O1 87.95(7) 13 15
O1 Zn1 O1 152.1(4) 3 15
O1 Zn1 O1 152.1(4) 16 4
O1 Zn1 O1 87.95(7) . 4
O1 Zn1 O1 71.0(5) 13 4
O1 Zn1 O1 158.2(4) 3 4
O1 Zn1 O1 17.2(5) 15 4
O1 Zn1 O1 104.7(5) 16 2
O1 Zn1 O1 158.2(4) . 2
O1 Zn1 O1 152.1(4) 13 2
O1 Zn1 O1 87.95(7) 3 2
O1 Zn1 O1 71.0(5) 15 2
O1 Zn1 O1 87.95(7) 4 2
O1 Zn1 O1 87.95(7) 16 14
O1 Zn1 O1 152.1(4) . 14
O1 Zn1 O1 158.2(4) 13 14
O1 Zn1 O1 71.0(5) 3 14
O1 Zn1 O1 87.95(7) 15 14
O1 Zn1 O1 104.7(5) 4 14
O1 Zn1 O1 17.2(5) 2 14
O1 Zn1 N1 100.9(2) 16 .
O1 Zn1 N1 100.9(2) . .
O1 Zn1 N1 100.9(2) 13 .
O1 Zn1 N1 100.9(2) 3 .
O1 Zn1 N1 100.9(2) 15 .
O1 Zn1 N1 100.9(2) 4 .
O1 Zn1 N1 100.9(2) 2 .
O1 Zn1 N1 100.9(2) 14 .
O1 Zn1 Zn1 79.1(2) 16 9_556
O1 Zn1 Zn1 79.1(2) . 9_556
O1 Zn1 Zn1 79.1(2) 13 9_556
O1 Zn1 Zn1 79.1(2) 3 9_556
O1 Zn1 Zn1 79.1(2) 15 9_556
O1 Zn1 Zn1 79.1(2) 4 9_556
O1 Zn1 Zn1 79.1(2) 2 9_556
O1 Zn1 Zn1 79.1(2) 14 9_556
N1 Zn1 Zn1 180.0 . 9_556
C5 N1 C5 144(2) 2 .
C5 N1 C5 84.4(6) 2 4
C5 N1 C5 84.4(6) . 4
C5 N1 C5 84.4(6) 2 3
C5 N1 C5 84.4(6) . 3
C5 N1 C5 144(2) 4 3
C5 N1 C4 42.57(19) 2 2
C5 N1 C4 122.4(9) . 2
C5 N1 C4 122.4(9) 4 2
C5 N1 C4 42.57(19) 3 2
C5 N1 C4 42.57(19) 2 4
C5 N1 C4 122.4(9) . 4
C5 N1 C4 42.57(19) 4 4
C5 N1 C4 122.4(9) 3 4
C4 N1 C4 84.1(6) 2 4
C5 N1 C4 122.4(9) 2 3
C5 N1 C4 42.57(19) . 3
C5 N1 C4 122.4(9) 4 3
C5 N1 C4 42.57(19) 3 3
C4 N1 C4 84.1(6) 2 3
C4 N1 C4 142.4(19) 4 3
C5 N1 C4 122.4(9) 2 .
C5 N1 C4 42.57(19) . .
C5 N1 C4 42.57(19) 4 .
C5 N1 C4 122.4(9) 3 .
C4 N1 C4 142.4(19) 2 .
C4 N1 C4 84.1(6) 4 .
C4 N1 C4 84.1(6) 3 .
C5 N1 Zn1 108.2(11) 2 .
C5 N1 Zn1 108.2(11) . .
C5 N1 Zn1 108.2(11) 4 .
C5 N1 Zn1 108.2(11) 3 .
C4 N1 Zn1 108.8(9) 2 .
C4 N1 Zn1 108.8(9) 4 .
C4 N1 Zn1 108.8(9) 3 .
C4 N1 Zn1 108.8(9) . .
O1 C1 O1 28.3(8) 13 .
O1 C1 O1 125.1(11) 13 10_556
O1 C1 O1 117.1(10) . 10_556
O1 C1 O1 117.1(10) 13 6_556
O1 C1 O1 125.1(11) . 6_556
O1 C1 O1 28.3(8) 10_556 6_556
O1 C1 C2 117.5(6) 13 .
O1 C1 C2 117.5(6) . .
O1 C1 C2 117.5(6) 10_556 .
O1 C1 C2 117.5(6) 6_556 .
C3 C2 C3 117.9(13) 10_556 13
C3 C2 C3 43.8(14) 10_556 6_556
C3 C2 C3 100.9(13) 13 6_556
C3 C2 C3 100.9(13) 10_556 .
C3 C2 C3 43.8(14) 13 .
C3 C2 C3 117.9(13) 6_556 .
C3 C2 C1 121.1(6) 10_556 .
C3 C2 C1 121.1(6) 13 .
C3 C2 C1 121.1(6) 6_556 .
C3 C2 C1 121.1(6) . .
O1 O1 C1 75.8(4) 13 .
O1 O1 Zn1 81.4(2) 13 .
C1 O1 Zn1 124.9(6) . .
C3 C3 C3 90.000(2) 13 14_655
C3 C3 O2 114.8(12) 13 .
C3 C3 O2 116.0(11) 14_655 .
C3 C3 C2 68.1(7) 13 .
C3 C3 C2 121.1(6) 14_655 .
O2 C3 C2 122.9(14) . .
C3 C3 C3 52.1(10) 13 2_655
C3 C3 C3 37.9(10) 14_655 2_655
O2 C3 C3 127.1(11) . 2_655
C2 C3 C3 100.3(11) . 2_655
C5 C4 C5 130(4) 4 .
C5 C4 N1 65.7(17) 4 .
C5 C4 N1 65.7(17) . .
C5 C4 C4 91.8(18) 4 10
C5 C4 C4 91.8(18) . 10
N1 C4 C4 108.8(9) . 10
C5 C4 C5 58(2) 4 11
C5 C4 C5 112(2) . 11
N1 C4 C5 92.5(12) . 11
C4 C4 C5 33.8(6) 10 11
C5 C4 C5 112(2) 4 10
C5 C4 C5 58(2) . 10
N1 C4 C5 92.5(12) . 10
C4 C4 C5 33.8(6) 10 10
C5 C4 C5 60.6(14) 11 10
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 C4 1.086(12) 3
C5 C4 1.086(12) .
C5 N1 1.46(2) .
C5 C5 1.65(5) 10
C5 C4 1.95(3) 12
C5 C4 1.95(3) 10
C5 C5 1.97(4) 4
C5 C5 1.97(4) 3
Zn1 O1 2.049(7) 16
Zn1 O1 2.049(7) .
Zn1 O1 2.049(7) 13
Zn1 O1 2.049(7) 3
Zn1 O1 2.049(7) 15
Zn1 O1 2.049(7) 4
Zn1 O1 2.049(7) 2
Zn1 O1 2.049(7) 14
Zn1 N1 2.056(11) .
Zn1 Zn1 2.913(4) 9_556
N1 C5 1.46(2) 2
N1 C5 1.46(2) 4
N1 C5 1.46(2) 3
N1 C4 1.52(2) 2
N1 C4 1.52(2) 4
N1 C4 1.52(2) 3
N1 C4 1.52(2) .
C1 O1 1.253(8) 13
C1 O1 1.253(8) .
C1 O1 1.253(8) 10_556
C1 O1 1.253(8) 6_556
C1 C2 1.491(16) .
C2 C3 1.399(8) 10_556
C2 C3 1.399(8) 13
C2 C3 1.399(8) 6_556
C2 C3 1.399(8) .
O1 O1 0.613(16) 13
C3 C3 1.04(3) 13
C3 C3 1.34(2) 14_655
C3 O2 1.399(17) .
C3 C3 1.70(3) 2_655
C4 C5 1.086(12) 4
C4 C4 1.58(4) 10
C4 C5 1.95(3) 11
C4 C5 1.95(3) 10
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 -0.028 0.492 -0.013 501 98 ' '
