#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:06:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178985 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/08/4120831.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_4120831
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            'C77 H36 Cr3 N6 O48 Zn6'
_chemical_formula_weight         2361.34
_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                   19.0306(5)
_cell_length_b                   19.0306(5)
_cell_length_c                   36.2445(8)
_cell_measurement_temperature    228(2)
_cell_volume                     11367.8(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            61853
_diffrn_reflns_theta_full        68.58
_diffrn_reflns_theta_max         68.58
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.690
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+3.9620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3406
_reflns_number_total             3874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406030p_si_003.cif
_cod_data_source_block           tp-PMBB-1-lon-e-fdc
_cod_database_code               4120831
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
Zn1 Zn 0.519994(9) 0.480006(9) 0.536604(8) 0.03523(12) Uani 1 2 d S
Cr1 Cr 0.55034(3) 0.275171(16) 0.7500 0.03180(14) Uani 1 4 d S
O1 O 0.6667 0.3333 0.7500 0.0304(8) Uani 1 12 d S
O2 O 0.42907(17) 0.21453(8) 0.7500 0.0536(7) Uani 1 4 d S
N11 N 0.54088(6) 0.45912(6) 0.58897(5) 0.0391(5) Uani 1 2 d S
O11 O 0.54139(7) 0.34094(8) 0.71038(3) 0.0444(3) Uani 1 1 d .
C11 C 0.62468(17) 0.49684(16) 0.64184(7) 0.0906(10) Uani 1 1 d .
H11 H 0.6732 0.5351 0.6533 0.109 Uiso 1 1 calc R
C12 C 0.60656(17) 0.51055(16) 0.60657(7) 0.0910(10) Uani 1 1 d .
H12 H 0.6433 0.5592 0.5947 0.109 Uiso 1 1 calc R
C13 C 0.59276(7) 0.40724(7) 0.69661(6) 0.0390(5) Uani 1 2 d S
C14 C 0.57205(7) 0.42795(7) 0.65960(6) 0.0392(5) Uani 1 2 d S
O21 O 0.77118(6) 0.54236(12) 0.48449(5) 0.0468(4) Uani 1 2 d S
O22 O 0.62861(8) 0.51814(9) 0.51143(4) 0.0551(4) Uani 1 1 d .
O23 O 0.40101(10) 0.44753(13) 0.54280(4) 0.0704(5) Uani 1 1 d .
C21 C 0.64443(12) 0.54264(13) 0.47909(6) 0.0505(5) Uani 1 1 d .
C22 C 0.72317(13) 0.56137(16) 0.46364(5) 0.0584(6) Uani 1 1 d .
C23 C 0.75908(18) 0.5926(2) 0.43114(7) 0.1003(11) Uani 1 1 d .
H23 H 0.7388 0.6109 0.4121 0.120 Uiso 1 1 calc R
O100 O 0.6667 0.3333 0.63949(13) 0.0901(14) Uani 1 6 d S
C1 C 0.3794(8) 0.1897(4) 0.7284(4) 0.084(3) Uiso 0.33 2 d SP
C24 C 0.392(2) 0.248(2) 0.7500 0.113(9) Uiso 0.17 2 d SP
C5 C 0.6857(4) 0.3143(4) 0.6123(4) 0.096(4) Uiso 0.33 2 d SP
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
N11 Zn1 O22 103.12(6) . 19_665
N11 Zn1 O22 103.12(6) . .
O22 Zn1 O22 86.79(9) 19_665 .
N11 Zn1 O23 97.75(6) . 19_665
O22 Zn1 O23 159.12(6) 19_665 19_665
O22 Zn1 O23 87.91(7) . 19_665
N11 Zn1 O23 97.75(6) . .
O22 Zn1 O23 87.90(7) 19_665 .
O22 Zn1 O23 159.12(6) . .
O23 Zn1 O23 89.92(11) 19_665 .
N11 Zn1 Zn1 173.52(6) . 13_666
O22 Zn1 Zn1 81.51(4) 19_665 13_666
O22 Zn1 Zn1 81.51(4) . 13_666
O23 Zn1 Zn1 77.74(4) 19_665 13_666
O23 Zn1 Zn1 77.74(4) . 13_666
O1 Cr1 O11 94.30(4) . 21
O1 Cr1 O11 94.30(4) . 12_556
O11 Cr1 O11 93.75(8) 21 12_556
O1 Cr1 O11 94.30(4) . 16_557
O11 Cr1 O11 171.40(8) 21 16_557
O11 Cr1 O11 85.60(8) 12_556 16_557
O1 Cr1 O11 94.30(4) . .
O11 Cr1 O11 85.60(8) 21 .
O11 Cr1 O11 171.40(8) 12_556 .
O11 Cr1 O11 93.75(8) 16_557 .
O1 Cr1 O2 180.00(4) . .
O11 Cr1 O2 85.70(4) 21 .
O11 Cr1 O2 85.70(4) 12_556 .
O11 Cr1 O2 85.70(4) 16_557 .
O11 Cr1 O2 85.70(4) . .
Cr1 O1 Cr1 120.0 3_665 .
Cr1 O1 Cr1 120.0 3_665 2_655
Cr1 O1 Cr1 120.0 . 2_655
C1 O2 C1 87.5(13) 16_557 .
C1 O2 C24 67.7(11) 16_557 21
C1 O2 C24 67.7(11) . 21
C1 O2 C24 67.7(11) 16_557 .
C1 O2 C24 67.7(11) . .
C24 O2 C24 117(3) 21 .
C1 O2 Cr1 136.3(6) 16_557 .
C1 O2 Cr1 136.3(6) . .
C24 O2 Cr1 121.7(17) 21 .
C24 O2 Cr1 121.7(17) . .
C12 N11 C12 117.3(2) 19_665 .
C12 N11 Zn1 121.37(11) 19_665 .
C12 N11 Zn1 121.38(11) . .
C13 O11 Cr1 131.34(12) . .
C14 C11 C12 119.3(2) . .
C14 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
N11 C12 C11 123.1(2) . .
N11 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
O11 C13 O11 127.2(2) . 19_665
O11 C13 C14 116.42(10) . .
O11 C13 C14 116.42(10) 19_665 .
C11 C14 C11 117.8(2) . 19_665
C11 C14 C13 120.98(12) . .
C11 C14 C13 120.99(12) 19_665 .
C22 O21 C22 106.4(2) . 20_655
C21 O22 Zn1 124.76(12) . .
C21 O23 Zn1 128.95(15) 13_666 .
O22 C21 O23 126.68(19) . 13_666
O22 C21 C22 118.56(17) . .
O23 C21 C22 114.76(18) 13_666 .
C23 C22 O21 110.04(18) . .
C23 C22 C21 132.44(19) . .
O21 C22 C21 117.48(17) . .
C22 C23 C23 106.73(13) . 20_655
C22 C23 H23 126.6 . .
C23 C23 H23 126.6 20_655 .
C5 O100 C5 55.4(10) 3_665 2_655
C5 O100 C5 55.4(10) 3_665 .
C5 O100 C5 55.4(10) 2_655 .
O2 C1 C24 57.8(16) . 21
O2 C1 C24 57.8(16) . .
C24 C1 C24 102(2) 21 .
O2 C1 C1 46.3(6) . 16_557
C24 C1 C1 52.5(11) 21 16_557
C24 C1 C1 52.5(11) . 16_557
O2 C24 C1 54.5(15) . .
O2 C24 C1 54.5(15) . 16_557
C1 C24 C1 75(2) . 16_557
C5 C5 C5 60.002(8) 3_665 2_655
C5 C5 O100 62.3(5) 3_665 .
C5 C5 O100 62.3(5) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N11 2.0191(18) .
Zn1 O22 2.0325(13) 19_665
Zn1 O22 2.0326(13) .
Zn1 O23 2.0396(15) 19_665
Zn1 O23 2.0397(15) .
Zn1 Zn1 2.9628(5) 13_666
Cr1 O1 1.9171(5) .
Cr1 O11 1.9674(11) 21
Cr1 O11 1.9674(11) 12_556
Cr1 O11 1.9674(11) 16_557
Cr1 O11 1.9675(11) .
Cr1 O2 1.999(3) .
O1 Cr1 1.9171(6) 3_665
O1 Cr1 1.9172(5) 2_655
O2 C1 1.133(13) 16_557
O2 C1 1.133(13) .
O2 C24 1.18(3) 21
O2 C24 1.18(3) .
N11 C12 1.305(3) 19_665
N11 C12 1.305(3) .
O11 C13 1.2504(15) .
C11 C14 1.350(3) .
C11 C12 1.383(3) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 O11 1.2504(15) 19_665
C13 C14 1.505(3) .
C14 C11 1.350(3) 19_665
O21 C22 1.367(2) .
O21 C22 1.367(2) 20_655
O22 C21 1.242(2) .
O23 C21 1.254(2) 13_666
C21 O23 1.255(2) 13_666
C21 C22 1.467(3) .
C22 C23 1.342(3) .
C23 C23 1.416(5) 20_655
C23 H23 0.9400 .
O100 C5 1.167(12) 3_665
O100 C5 1.167(12) 2_655
O100 C5 1.167(12) .
C1 C24 1.29(3) 21
C1 C24 1.29(3) .
C1 C1 1.57(3) 16_557
C24 C1 1.29(3) 16_557
C24 C24 2.00(7) 21
C5 C5 1.08(2) 3_665
C5 C5 1.08(2) 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 -0.019 -0.012 -0.001 8027 2286 ' '
