#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:06:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178985 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/08/4120838.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_4120838
loop_
_publ_author_name
'Alexander Schoedel'
'Wesley Boyette'
'Lukasz Wojtas'
'Mohamed Eddaoudi'
'Michael J. Zaworotko'
_publ_section_title
;
 A Family of Porous Lonsdaleite-e Networks Obtained through Pillaring of
 Decorated Kagomé Lattice Sheets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14016
_journal_page_last               14019
_journal_paper_doi               10.1021/ja406030p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C110 H96 Cr3 N6 O42 Zn6'
_chemical_formula_weight         2722.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.0495(5)
_cell_length_b                   19.0495(5)
_cell_length_c                   36.0366(9)
_cell_measurement_temperature    100(2)
_cell_volume                     11325.1(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47142
_diffrn_reflns_theta_full        66.57
_diffrn_reflns_theta_max         66.57
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.8973
_exptl_absorpt_correction_T_min  0.7927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.798
_exptl_crystal_description       plate
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0605
_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)+(0.1166P)²+7.4085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                3140
_reflns_number_total             3714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406030p_si_010.cif
_cod_data_source_block           tp-PMBB-1-lon-e-t-Bu
_cod_database_code               4120838
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'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -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'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
_atom_site_disorder_group
Cr1 Cr 0.72471(3) 0.27529(3) -0.2500 0.0426(3) Uani 1 4 d S .
Zn1 Zn 0.523922(16) 0.04784(3) -0.033992(14) 0.0486(3) Uani 1 2 d S .
O1 O 0.6667 0.3333 -0.2500 0.0438(16) Uani 1 12 d S .
O2 O 0.78577(15) 0.21423(15) -0.2500 0.0683(14) Uani 1 4 d S .
O11 O 0.48316(17) 0.11347(14) -0.00741(7) 0.0678(7) Uani 1 1 d . .
O12 O 0.4440(3) 0.03726(19) 0.04326(7) 0.1028(13) Uani 1 1 d . .
C11 C 0.4300(3) 0.1521(2) 0.04164(10) 0.0836(14) Uani 1 1 d D .
C12 C 0.4547(3) 0.0969(2) 0.02465(10) 0.0702(11) Uani 1 1 d . .
C13B C 0.3747(8) 0.1292(11) 0.0709(3) 0.121(4) Uani 0.40 1 d PDU 2
H13B H 0.3578 0.0768 0.0807 0.145 Uiso 0.40 1 calc PR 2
C14 C 0.4458(3) 0.22290(16) 0.02441(14) 0.0665(14) Uani 1 2 d SD .
H14 H 0.4681 0.2340 0.0001 0.080 Uiso 1 2 calc SR .
C15B C 0.3399(13) 0.1700(7) 0.0881(6) 0.133(12) Uani 0.40 2 d SPDU 2
C17B C 0.2847(15) 0.1424(8) 0.1225(7) 0.158(14) Uani 0.40 2 d SPDU 2
C18B C 0.269(3) 0.210(2) 0.1362(19) 0.17(2) Uani 0.20 1 d PDU 2
H18A H 0.3165 0.2496 0.1503 0.259 Uiso 0.20 1 calc PR 2
H18B H 0.2213 0.1863 0.1521 0.259 Uiso 0.20 1 calc PR 2
H18C H 0.2606 0.2363 0.1149 0.259 Uiso 0.20 1 calc PR 2
C19B C 0.2087(16) 0.0611(15) 0.1140(9) 0.138(13) Uani 0.20 1 d PDU 2
H19A H 0.1773 0.0686 0.0945 0.207 Uiso 0.20 1 calc PR 2
H19B H 0.1755 0.0406 0.1365 0.207 Uiso 0.20 1 calc PR 2
H19C H 0.2246 0.0220 0.1057 0.207 Uiso 0.20 1 calc PR 2
C20B C 0.330(3) 0.125(3) 0.1531(15) 0.20(3) Uani 0.20 1 d PDU 2
H20A H 0.3392 0.0811 0.1453 0.306 Uiso 0.20 1 calc PR 2
H20B H 0.2984 0.1100 0.1760 0.306 Uiso 0.20 1 calc PR 2
H20C H 0.3829 0.1743 0.1575 0.306 Uiso 0.20 1 calc PR 2
O21 O 0.65927(15) 0.20074(14) -0.21014(5) 0.0534(6) Uani 1 1 d . .
N21 N 0.54560(10) 0.0912(2) -0.08648(9) 0.0474(9) Uani 1 2 d S .
C21 C 0.4944(3) 0.1044(3) -0.10413(11) 0.0871(15) Uani 1 1 d . .
H21 H 0.4462 0.0939 -0.0916 0.105 Uiso 1 1 calc R .
C22 C 0.5054(3) 0.1331(3) -0.14026(11) 0.0878(15) Uani 1 1 d . .
H22 H 0.4661 0.1423 -0.1520 0.105 Uiso 1 1 calc R .
C23 C 0.59281(13) 0.1856(3) -0.19612(10) 0.0493(11) Uani 1 2 d S .
C24 C 0.57374(13) 0.1475(3) -0.15829(11) 0.0471(10) Uani 1 2 d S .
O100 O 0.6667 0.3333 -0.14051(18) 0.0670(16) Uani 1 6 d SD .
C13A C 0.4013(8) 0.1361(8) 0.0781(2) 0.121(4) Uani 0.60 1 d PD 1
H13A H 0.3922 0.0884 0.0906 0.145 Uiso 0.60 1 calc PR 1
C15A C 0.3866(12) 0.1933(6) 0.0955(4) 0.118(6) Uani 0.60 2 d SPDU 1
C17A C 0.3511(12) 0.1756(6) 0.1352(4) 0.154(8) Uani 0.60 2 d SPDU 1
C20A C 0.4101(15) 0.1655(16) 0.1613(5) 0.184(14) Uani 0.30 1 d PDU 1
H20D H 0.4183 0.1216 0.1521 0.277 Uiso 0.30 1 calc PR 1
H20E H 0.3871 0.1522 0.1864 0.277 Uiso 0.30 1 calc PR 1
H20F H 0.4622 0.2161 0.1620 0.277 Uiso 0.30 1 calc PR 1
C18A C 0.341(2) 0.2464(14) 0.1501(8) 0.145(11) Uani 0.30 1 d PDU 1
H18D H 0.2900 0.2406 0.1410 0.217 Uiso 0.30 1 calc PR 1
H18E H 0.3865 0.2980 0.1414 0.217 Uiso 0.30 1 calc PR 1
H18F H 0.3408 0.2454 0.1773 0.217 Uiso 0.30 1 calc PR 1
C19A C 0.2692(15) 0.0962(15) 0.1364(12) 0.177(16) Uani 0.30 1 d PDU 1
H19D H 0.2312 0.1000 0.1193 0.266 Uiso 0.30 1 calc PR 1
H19E H 0.2474 0.0870 0.1617 0.266 Uiso 0.30 1 calc PR 1
H19F H 0.2768 0.0509 0.1290 0.266 Uiso 0.30 1 calc PR 1
C2 C 0.6253(13) 0.3126(6) -0.1094(5) 0.114(8) Uiso 0.33 2 d SPD .
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'
Cr Cr -0.1635 2.4439 '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
O1 Cr1 O21 94.38(7) . .
O1 Cr1 O21 94.38(7) . 16
O21 Cr1 O21 93.90(14) . 16
O1 Cr1 O21 94.38(7) . 19_665
O21 Cr1 O21 85.43(14) . 19_665
O21 Cr1 O21 171.24(14) 16 19_665
O1 Cr1 O21 94.38(7) . 10_664
O21 Cr1 O21 171.24(14) . 10_664
O21 Cr1 O21 85.43(14) 16 10_664
O21 Cr1 O21 93.90(14) 19_665 10_664
O1 Cr1 O2 180.00(3) . .
O21 Cr1 O2 85.62(7) . .
O21 Cr1 O2 85.62(7) 16 .
O21 Cr1 O2 85.62(7) 19_665 .
O21 Cr1 O2 85.62(7) 10_664 .
O11 Zn1 O11 88.23(16) . 20_655
O11 Zn1 N21 104.77(10) . .
O11 Zn1 N21 104.77(10) 20_655 .
O11 Zn1 O12 87.85(15) . 8
O11 Zn1 O12 159.98(11) 20_655 8
N21 Zn1 O12 95.22(10) . 8
O11 Zn1 O12 159.98(11) . 13_655
O11 Zn1 O12 87.85(15) 20_655 13_655
N21 Zn1 O12 95.22(10) . 13_655
O12 Zn1 O12 89.1(3) 8 13_655
O11 Zn1 Zn1 83.76(7) . 13_655
O11 Zn1 Zn1 83.76(7) 20_655 13_655
N21 Zn1 Zn1 167.91(11) . 13_655
O12 Zn1 Zn1 76.30(8) 8 13_655
O12 Zn1 Zn1 76.30(8) 13_655 13_655
Cr1 O1 Cr1 120.004(1) 3_665 2_655
Cr1 O1 Cr1 120.0 3_665 .
Cr1 O1 Cr1 120.0 2_655 .
C12 O11 Zn1 122.5(2) . .
C12 O12 Zn1 131.6(3) . 13_655
C14 C11 C13A 120.6(6) . .
C14 C11 C13B 114.1(8) . .
C14 C11 C12 121.2(3) . .
C13A C11 C12 117.5(5) . .
C13B C11 C12 123.2(8) . .
O12 C12 O11 125.6(4) . .
O12 C12 C11 117.4(4) . .
O11 C12 C11 117.0(3) . .
C15B C13B C11 131.0(18) . .
C15B C13B H13B 114.5 . .
C11 C13B H13B 114.5 . .
C11 C14 C11 121.3(5) 21 .
C11 C14 H14 119.3 21 .
C11 C14 H14 119.3 . .
C13B C15B C13B 105(2) 21 .
C13B C15B C17B 127.1(11) 21 .
C13B C15B C17B 127.1(11) . .
C19B C17B C19B 65(3) . 21
C19B C17B C18B 55(2) . 21
C19B C17B C18B 116(2) 21 21
C19B C17B C18B 116(2) . .
C19B C17B C18B 55(2) 21 .
C18B C17B C18B 138(5) 21 .
C19B C17B C15B 109.0(17) . .
C19B C17B C15B 109.0(17) 21 .
C18B C17B C15B 111(3) 21 .
C18B C17B C15B 111(3) . .
C19B C17B C20B 106(2) . .
C19B C17B C20B 144(3) 21 .
C18B C17B C20B 52(3) 21 .
C18B C17B C20B 108(2) . .
C15B C17B C20B 107(3) . .
C19B C17B C20B 144(3) . 21
C19B C17B C20B 106(2) 21 21
C18B C17B C20B 108(2) 21 21
C18B C17B C20B 52(3) . 21
C15B C17B C20B 107(3) . 21
C20B C17B C20B 59(4) . 21
C17B C18B H18A 109.5 . .
C17B C18B H18B 109.5 . .
H18A C18B H18B 109.5 . .
C17B C18B H18C 109.5 . .
H18A C18B H18C 109.5 . .
H18B C18B H18C 109.5 . .
C17B C19B H19A 109.5 . .
C17B C19B H19B 109.5 . .
H19A C19B H19B 109.5 . .
C17B C19B H19C 109.5 . .
H19A C19B H19C 109.5 . .
H19B C19B H19C 109.5 . .
C17B C20B H20A 109.5 . .
C17B C20B H20B 109.5 . .
H20A C20B H20B 109.5 . .
C17B C20B H20C 109.5 . .
H20A C20B H20C 109.5 . .
H20B C20B H20C 109.5 . .
C23 O21 Cr1 131.5(2) . .
C21 N21 C21 117.2(4) 20_655 .
C21 N21 Zn1 121.4(2) 20_655 .
C21 N21 Zn1 121.4(2) . .
N21 C21 C22 124.0(4) . .
N21 C21 H21 118.0 . .
C22 C21 H21 118.0 . .
C24 C22 C21 118.1(4) . .
C24 C22 H22 120.9 . .
C21 C22 H22 120.9 . .
O21 C23 O21 126.7(4) 20_655 .
O21 C23 C24 116.65(18) 20_655 .
O21 C23 C24 116.65(18) . .
C22 C24 C22 118.6(4) 20_655 .
C22 C24 C23 120.6(2) 20_655 .
C22 C24 C23 120.6(2) . .
C2 O100 C2 53.6(17) 2_655 3_665
C2 O100 C2 53.6(17) 2_655 .
C2 O100 C2 53.6(17) 3_665 .
C11 C13A C15A 117.3(11) . .
C11 C13A H13A 121.3 . .
C15A C13A H13A 121.3 . .
C13A C15A C13A 122.7(14) . 21
C13A C15A C17A 118.6(7) . .
C13A C15A C17A 118.6(7) 21 .
C19A C17A C19A 57(3) . 21
C19A C17A C15A 111.1(19) . .
C19A C17A C15A 111.1(19) 21 .
C19A C17A C18A 56.9(19) . 21
C19A C17A C18A 109.9(19) 21 21
C15A C17A C18A 111.2(11) . 21
C19A C17A C18A 109.9(19) . .
C19A C17A C18A 56.9(19) 21 .
C15A C17A C18A 111.2(11) . .
C18A C17A C18A 137(2) 21 .
C19A C17A C20A 107.6(17) . .
C19A C17A C20A 139.9(19) 21 .
C15A C17A C20A 109.0(14) . .
C18A C17A C20A 53.3(14) 21 .
C18A C17A C20A 108.0(17) . .
C19A C17A C20A 139.9(19) . 21
C19A C17A C20A 107.6(17) 21 21
C15A C17A C20A 109.0(14) . 21
C18A C17A C20A 108.0(17) 21 21
C18A C17A C20A 53.3(14) . 21
C20A C17A C20A 58(2) . 21
C17A C20A H20D 109.5 . .
C17A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C17A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C17A C18A H18D 109.5 . .
C17A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C17A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C17A C19A H19D 109.5 . .
C17A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C17A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C2 C2 C2 59.999(2) 2_655 3_665
C2 C2 O100 63.2(8) 2_655 .
C2 C2 O100 63.2(8) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O1 1.9152(10) .
Cr1 O21 1.966(2) .
Cr1 O21 1.966(2) 16
Cr1 O21 1.966(2) 19_665
Cr1 O21 1.966(2) 10_664
Cr1 O2 2.014(5) .
Zn1 O11 2.014(2) .
Zn1 O11 2.014(2) 20_655
Zn1 N21 2.022(3) .
Zn1 O12 2.026(3) 8
Zn1 O12 2.026(3) 13_655
Zn1 Zn1 2.9143(10) 13_655
O1 Cr1 1.9152(10) 3_665
O1 Cr1 1.9152(10) 2_655
O11 C12 1.248(5) .
O12 C12 1.245(4) .
O12 Zn1 2.026(3) 13_655
C11 C14 1.375(4) .
C11 C13A 1.396(8) .
C11 C13B 1.397(9) .
C11 C12 1.482(6) .
C13B C15B 1.394(9) .
C13B H13B 0.9500 .
C14 C11 1.375(4) 21
C14 H14 0.9500 .
C15B C13B 1.394(9) 21
C15B C17B 1.536(10) .
C17B C19B 1.532(7) .
C17B C19B 1.532(7) 21
C17B C18B 1.533(7) 21
C17B C18B 1.533(7) .
C17B C20B 1.537(7) .
C17B C20B 1.537(7) 21
C18B H18A 0.9800 .
C18B H18B 0.9800 .
C18B H18C 0.9800 .
C19B H19A 0.9800 .
C19B H19B 0.9800 .
C19B H19C 0.9800 .
C20B H20A 0.9800 .
C20B H20B 0.9800 .
C20B H20C 0.9800 .
O21 C23 1.255(3) .
N21 C21 1.291(5) 20_655
N21 C21 1.291(5) .
C21 C22 1.386(5) .
C21 H21 0.9500 .
C22 C24 1.355(5) .
C22 H22 0.9500 .
C23 O21 1.255(3) 20_655
C23 C24 1.501(5) .
C24 C22 1.354(5) 20_655
O100 C2 1.312(16) 2_655
O100 C2 1.312(16) 3_665
O100 C2 1.312(16) .
C13A C15A 1.402(8) .
C13A H13A 0.9500 .
C15A C13A 1.402(8) 21
C15A C17A 1.546(9) .
C17A C19A 1.538(10) .
C17A C19A 1.538(10) 21
C17A C18A 1.550(10) 21
C17A C18A 1.550(10) .
C17A C20A 1.551(10) .
C17A C20A 1.551(10) 21
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C2 C2 1.18(4) 2_655
C2 C2 1.18(4) 3_665
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 -0.048 -0.037 -0.002 6153 1424 ' '
