#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:06:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178985 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/08/4120833.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_4120833
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            'C92 H60 Cr3 N6 O42 Zn6'
_chemical_formula_weight         2469.68
_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                   19.277(5)
_cell_length_b                   19.277(5)
_cell_length_c                   36.023(9)
_cell_measurement_temperature    228(2)
_cell_volume                     11593(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      228(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31724
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         69.29
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.7401
_exptl_absorpt_correction_T_min  0.5574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.708
_exptl_crystal_description       plate
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0471
_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)+(0.0629P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                2726
_reflns_number_total             3948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406030p_si_005.cif
_cod_data_source_block           tp-PMBB-1-lon-e-Me
_cod_original_cell_volume        11592(5)
_cod_database_code               4120833
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 0.72392(3) 0.27608(3) -0.2500 0.0508(3) Uani 1 4 d S .
Zn1 Zn 0.522973(14) 0.04595(3) -0.034436(13) 0.05344(19) Uani 1 2 d S .
O1 O 0.6667 0.3333 -0.2500 0.0485(15) Uani 1 12 d S .
O2 O 0.78492(14) 0.21508(14) -0.2500 0.0758(13) Uani 1 4 d S .
O11 O 0.48353(15) 0.11339(12) -0.00864(6) 0.0729(6) Uani 1 1 d . .
O12 O 0.44532(19) 0.03873(15) 0.04237(6) 0.0887(8) Uani 1 1 d . .
C11 C 0.4310(2) 0.1537(2) 0.04049(9) 0.0874(12) Uani 1 1 d D .
C12 C 0.4555(2) 0.09806(19) 0.02340(10) 0.0714(9) Uani 1 1 d . .
C14 C 0.4505(3) 0.22524(14) 0.02371(12) 0.0701(13) Uani 1 2 d SD .
H14 H 0.4771 0.2386 0.0007 0.084 Uiso 1 2 calc SR .
O21 O 0.65891(13) 0.20201(13) -0.21009(5) 0.0636(5) Uani 1 1 d . .
N21 N 0.54397(10) 0.0879(2) -0.08713(8) 0.0549(8) Uani 1 2 d S .
C21 C 0.4925(2) 0.1008(3) -0.10529(10) 0.0991(14) Uani 1 1 d . .
H21 H 0.4442 0.0885 -0.0934 0.119 Uiso 1 1 calc R .
C22 C 0.5052(2) 0.1314(3) -0.14073(10) 0.0992(14) Uani 1 1 d . .
H22 H 0.4674 0.1413 -0.1523 0.119 Uiso 1 1 calc R .
C23 C 0.59366(12) 0.1873(2) -0.19638(10) 0.0565(10) Uani 1 2 d S .
C24 C 0.57339(12) 0.1468(2) -0.15864(10) 0.0575(10) Uani 1 2 d S .
C13 C 0.3735(7) 0.1259(7) 0.0696(3) 0.106(4) Uani 0.50 1 d PDU 1
H13 H 0.3524 0.0730 0.0780 0.127 Uiso 0.50 1 calc PR 1
C15 C 0.3475(14) 0.1737(7) 0.0859(6) 0.137(10) Uani 0.50 2 d SPDU 1
C16 C 0.2977(13) 0.1488(7) 0.1213(6) 0.183(11) Uani 0.50 2 d SPDU 1
H16A H 0.2863 0.0957 0.1285 0.274 Uiso 0.25 1 calc PR 1
H16B H 0.2478 0.1483 0.1169 0.274 Uiso 0.25 1 calc PR 1
H16C H 0.3272 0.1866 0.1409 0.274 Uiso 0.25 1 calc PR 1
C13A C 0.4102(7) 0.1438(7) 0.0782(2) 0.096(4) Uani 0.50 1 d PDU 2
H13A H 0.4110 0.1027 0.0919 0.115 Uiso 0.50 1 calc PR 2
C15A C 0.3886(14) 0.1943(7) 0.0953(5) 0.117(7) Uani 0.50 2 d SPDU 2
C16A C 0.3546(14) 0.1773(7) 0.1340(5) 0.163(9) Uani 0.50 2 d SPDU 2
H16D H 0.3429 0.2187 0.1415 0.245 Uiso 0.25 1 calc PR 2
H16E H 0.3933 0.1766 0.1510 0.245 Uiso 0.25 1 calc PR 2
H16F H 0.3057 0.1257 0.1345 0.245 Uiso 0.25 1 calc PR 2
O13 O 0.6667 0.3333 -0.1389(2) 0.110(2) Uani 1 6 d S 2
C17 C 0.6829(7) 0.3171(7) -0.1084(6) 0.136(9) Uiso 0.33 2 d SP 2
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'
Cr Cr -0.1635 2.4439 '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 94.40(7) . .
O1 Cr1 O21 94.40(7) . 16
O21 Cr1 O21 93.64(13) . 16
O1 Cr1 O21 94.40(7) . 19_665
O21 Cr1 O21 85.68(13) . 19_665
O21 Cr1 O21 171.19(13) 16 19_665
O1 Cr1 O21 94.40(7) . 10_664
O21 Cr1 O21 171.19(13) . 10_664
O21 Cr1 O21 85.68(13) 16 10_664
O21 Cr1 O21 93.64(13) 19_665 10_664
O1 Cr1 O2 180.00(3) . .
O21 Cr1 O2 85.60(7) . .
O21 Cr1 O2 85.60(7) 16 .
O21 Cr1 O2 85.60(7) 19_665 .
O21 Cr1 O2 85.60(7) 10_664 .
N21 Zn1 O12 96.27(9) . 8
N21 Zn1 O12 96.27(9) . 13_655
O12 Zn1 O12 89.41(18) 8 13_655
N21 Zn1 O11 103.73(9) . .
O12 Zn1 O11 87.83(11) 8 .
O12 Zn1 O11 159.99(9) 13_655 .
N21 Zn1 O11 103.73(9) . 20_655
O12 Zn1 O11 159.99(9) 8 20_655
O12 Zn1 O11 87.83(11) 13_655 20_655
O11 Zn1 O11 88.02(14) . 20_655
N21 Zn1 Zn1 168.54(10) . 13_655
O12 Zn1 Zn1 75.73(7) 8 13_655
O12 Zn1 Zn1 75.73(7) 13_655 13_655
O11 Zn1 Zn1 84.39(6) . 13_655
O11 Zn1 Zn1 84.39(6) 20_655 13_655
Cr1 O1 Cr1 120.0 . 3_665
Cr1 O1 Cr1 120.0 . 2_655
Cr1 O1 Cr1 120.0 3_665 2_655
C12 O11 Zn1 121.9(2) . .
C12 O12 Zn1 132.9(2) . 13_655
C14 C11 C13A 118.5(5) . .
C14 C11 C13 118.1(6) . .
C14 C11 C12 120.7(3) . .
C13A C11 C12 118.1(5) . .
C13 C11 C12 119.9(6) . .
O11 C12 O12 124.8(3) . .
O11 C12 C11 117.6(3) . .
O12 C12 C11 117.6(3) . .
C11 C14 C11 120.2(4) 21 .
C11 C14 H14 119.9 21 .
C11 C14 H14 119.9 . .
C23 O21 Cr1 131.1(2) . .
C21 N21 C21 116.7(4) . 20_655
C21 N21 Zn1 121.63(19) . .
C21 N21 Zn1 121.63(19) 20_655 .
N21 C21 C22 123.6(4) . .
N21 C21 H21 118.2 . .
C22 C21 H21 118.2 . .
C24 C22 C21 118.8(4) . .
C24 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
O21 C23 O21 127.4(4) 20_655 .
O21 C23 C24 116.28(18) 20_655 .
O21 C23 C24 116.29(18) . .
C22 C24 C22 118.4(4) . 20_655
C22 C24 C23 120.7(2) . .
C22 C24 C23 120.7(2) 20_655 .
C15 C13 C11 122.6(13) . .
C15 C13 H13 118.7 . .
C11 C13 H13 118.7 . .
C13 C15 C13 116.1(17) 21 .
C13 C15 C16 121.9(9) 21 .
C13 C15 C16 121.9(9) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15A C13A C11 120.3(11) . .
C15A C13A H13A 119.9 . .
C11 C13A H13A 119.9 . .
C13A C15A C13A 117.7(15) . 21
C13A C15A C16A 120.8(7) . .
C13A C15A C16A 120.8(7) 21 .
C15A C16A H16D 109.5 . .
C15A C16A H16E 109.5 . .
H16D C16A H16E 109.5 . .
C15A C16A H16F 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C17 O13 C17 45.1(18) . 2_655
C17 O13 C17 45.1(18) . 3_665
C17 O13 C17 45.1(18) 2_655 3_665
C17 C17 C17 60.006(2) 3_665 2_655
C17 C17 O13 67.5(9) 3_665 .
C17 C17 O13 67.5(9) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O1 1.9114(11) .
Cr1 O21 1.9716(19) .
Cr1 O21 1.9717(19) 16
Cr1 O21 1.9717(19) 19_665
Cr1 O21 1.9716(19) 10_664
Cr1 O2 2.037(5) .
Zn1 N21 2.024(3) .
Zn1 O12 2.029(2) 8
Zn1 O12 2.029(2) 13_655
Zn1 O11 2.030(2) .
Zn1 O11 2.030(2) 20_655
Zn1 Zn1 2.9171(10) 13_655
O1 Cr1 1.9114(11) 3_665
O1 Cr1 1.9114(11) 2_655
O11 C12 1.245(4) .
O12 C12 1.260(4) .
O12 Zn1 2.029(2) 13_655
C11 C14 1.375(4) .
C11 C13A 1.402(8) .
C11 C13 1.421(8) .
C11 C12 1.503(5) .
C14 C11 1.375(4) 21
C14 H14 0.9400 .
O21 C23 1.245(3) .
N21 C21 1.312(4) .
N21 C21 1.312(4) 20_655
C21 C22 1.375(4) .
C21 H21 0.9400 .
C22 C24 1.357(4) .
C22 H22 0.9400 .
C23 O21 1.245(3) 20_655
C23 C24 1.519(5) .
C24 C22 1.357(4) 20_655
C13 C15 1.382(9) .
C13 H13 0.9400 .
C15 C13 1.382(9) 21
C15 C16 1.521(16) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C13A C15A 1.381(8) .
C13A H13A 0.9400 .
C15A C13A 1.381(8) 21
C15A C16A 1.505(16) .
C16A H16D 0.9700 .
C16A H16E 0.9700 .
C16A H16F 0.9700 .
O13 C17 1.23(2) .
O13 C17 1.23(2) 2_655
O13 C17 1.23(2) 3_665
C17 C17 0.94(4) 3_665
C17 C17 0.94(4) 2_655
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 -0.021 -0.014 -0.001 7928 2103 ' '
