#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510408.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_4510408
loop_
_publ_author_name
'Schoedel, Alexander'
'Jaquier, Michael'
'Boyette, Wesley'
'Wojtas, Lukasz'
'Eddaoudi, Mohamed'
'Zaworotko, Michael J.'
_publ_section_title
;
 4,6-ConnectedfsbTopology Networks Obtained through Two-Step Crystal
 Engineering of Decorated Trigonal Prismatic Nodes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2115
_journal_paper_doi               10.1021/cg500205f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C54 H30 Cr3 N6 O28 S3 Zn3'
_chemical_formula_weight         1659.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   30.04(2)
_cell_length_b                   30.04(2)
_cell_length_c                   13.361(10)
_cell_measurement_temperature    228(2)
_cell_volume                     10442(13)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2939
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        34.820
_diffrn_reflns_theta_max         34.809
_diffrn_reflns_theta_min         5.586
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.528
_exptl_crystal_description       rod
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
;
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         908
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                645
_reflns_number_total             908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg500205f_si_002.cif
_cod_data_source_block           tp-PMBB-1-fsb-1
_cod_depositor_comments
'Adding full bibliography for 4510408--4510409.cif.'
_cod_original_cell_volume        10442(17)
_cod_database_code               4510408
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.768
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58929(10) -0.20535(5) 0.5000 0.0651(16) Uani 1 4 d S T P . .
N5 N 0.5402(4) -0.2299(2) 0.6210(10) 0.052(4) Uani 1 2 d DS T P . .
Cr2 Cr 0.37012(6) -0.25976(12) 1.0000 0.0608(18) Uani 1 4 d S T P . .
O1 O 0.3333 -0.3333 1.0000 0.063(8) Uani 1 12 d S T P A .
O2B O 0.4114(2) -0.1773(5) 1.024(2) 0.069(7) Uiso 0.5 2 d S . P A 2
O4 O 0.4187(3) -0.2533(2) 0.8937(6) 0.066(3) Uani 1 1 d D . . . .
C13 C 0.4881(6) -0.2961(4) 0.7390(11) 0.104(6) Uani 1 1 d D . . . .
H13 H 0.4770 -0.3292 0.7642 0.125 Uiso 1 1 calc R U . . .
C31 C 0.5221(5) -0.2758(4) 0.6614(12) 0.103(5) Uani 1 1 d D . . . .
H31 H 0.5339 -0.2969 0.6339 0.124 Uiso 1 1 calc R U . B .
C1 C 0.4710(6) -0.2645(3) 0.7783(13) 0.049(5) Uani 1 2 d DS T P . .
S1 S 0.6546(5) 0.0000 0.5000 0.064(5) Uani 0.5 4 d DS T P B 1
C4 C 0.4335(7) -0.2833(4) 0.8625(15) 0.067(7) Uani 1 2 d DS T P . .
C2 C 0.7209(9) -0.0271(4) 0.5000 0.107(14) Uiso 0.5 2 d DS . P B 1
H2 H 0.7371 -0.0470 0.5000 0.128 Uiso 0.5 2 calc R U P B 1
O17B O 0.6450(9) -0.1328(8) 0.5000 0.114(12) Uani 0.5 2 d DS T P B 1
C17 C 0.6287(9) -0.1024(10) 0.5000 0.067(15) Uiso 0.5 2 d DS . P B 1
O3 O 0.5844(7) -0.1104(6) 0.5000 0.055(7) Uani 0.5 2 d DS T P B 1
C36 C 0.6697(10) -0.0475(6) 0.5000 0.08(2) Uiso 0.5 2 d DS . P B 1
S2 S 0.7063(7) 0.0000 0.393(2) 0.175(10) Uiso 0.25 2 d DS . P B 2
O19 O 0.6120(11) -0.1340(11) 0.5000 0.127(15) Uiso 0.5 2 d DS . P B 2
O20 O 0.6536(11) -0.1174(12) 0.361(2) 0.158(15) Uiso 0.25 1 d D . P B 2
C37 C 0.6421(8) -0.1030(10) 0.4388(19) 0.18(4) Uiso 0.25 1 d D . P B 2
C38 C 0.6628(8) -0.0479(7) 0.465(2) 0.08(3) Uiso 0.25 1 d D . P B 2
C39 C 0.6528(16) -0.0268(12) 0.544(3) 0.13(3) Uiso 0.25 1 d D . P B 2
H39 H 0.6297 -0.0465 0.5948 0.161 Uiso 0.25 1 calc R U P B 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'
S S 0.3331 0.5567 '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
O19 Zn1 O19 143.8(18) 21_545 .
O17B Zn1 O17B 85.7(14) . 21_545
O19 Zn1 N5 101.1(6) 21_545 16_556
O19 Zn1 N5 101.1(6) . 16_556
O17B Zn1 N5 117.0(4) . 16_556
O17B Zn1 N5 117.0(4) 21_545 16_556
O19 Zn1 N5 101.1(6) 21_545 .
O19 Zn1 N5 101.1(6) . .
O17B Zn1 N5 117.0(4) . .
O17B Zn1 N5 117.0(4) 21_545 .
N5 Zn1 N5 103.4(6) 16_556 .
C31 N5 C31 114.3(15) 21_545 .
C31 N5 Zn1 122.8(8) 21_545 .
C31 N5 Zn1 122.8(8) . .
O1 Cr2 O4 94.8(2) . .
O1 Cr2 O4 94.8(2) . 20_655
O4 Cr2 O4 87.3(4) . 20_655
O1 Cr2 O4 94.8(2) . 11_657
O4 Cr2 O4 170.3(4) . 11_657
O4 Cr2 O4 91.9(4) 20_655 11_657
O1 Cr2 O4 94.8(2) . 16_557
O4 Cr2 O4 91.9(4) . 16_557
O4 Cr2 O4 170.3(4) 20_655 16_557
O4 Cr2 O4 87.3(4) 11_657 16_557
O1 Cr2 O2B 171.7(7) . .
O4 Cr2 O2B 91.2(6) . .
O4 Cr2 O2B 91.2(6) 20_655 .
O4 Cr2 O2B 79.2(6) 11_657 .
O4 Cr2 O2B 79.2(6) 16_557 .
O1 Cr2 O2B 171.7(7) . 16_557
O4 Cr2 O2B 79.2(6) . 16_557
O4 Cr2 O2B 79.2(6) 20_655 16_557
O4 Cr2 O2B 91.2(6) 11_657 16_557
O4 Cr2 O2B 91.2(6) 16_557 16_557
O2B Cr2 O2B 16.7(14) . 16_557
Cr2 O1 Cr2 120.0 3_655 .
Cr2 O1 Cr2 120.003(1) 3_655 2_545
Cr2 O1 Cr2 119.996(1) . 2_545
O2B O2B Cr2 81.7(7) 16_557 .
C4 O4 Cr2 132.6(12) . .
C31 C13 C1 115.7(13) . .
C31 C13 H13 122.2 . .
C1 C13 H13 122.2 . .
N5 C31 C13 126.9(14) . .
N5 C31 H31 116.5 . .
C13 C31 H31 116.5 . .
C13 C1 C13 120.5(15) 21_545 .
C13 C1 C4 119.7(8) 21_545 .
C13 C1 C4 119.7(8) . .
C36 S1 C36 93.3(16) 8_556 .
C36 S1 C36 93.3(16) 23 .
O4 C4 O4 126(2) . 21_545
O4 C4 C1 116.8(10) . .
O4 C4 C1 116.8(10) 21_545 .
C36 C2 C2 113.3(9) . 8_556
C36 C2 H2 123.4 . .
C2 C2 H2 123.4 8_556 .
C17 O17B Zn1 112.6(19) . .
O3 C17 O17B 130(3) . .
O3 C17 C36 116(2) . .
O17B C17 C36 114(2) . .
C2 C36 C17 129.3(17) . .
C2 C36 S1 110.1(15) . .
C17 C36 S1 120.7(19) . .
C39 S2 C39 51(3) 8_556 16_556
C39 S2 C38 76.3(17) 16_556 23
C39 S2 C38 76.3(17) 8_556 .
C38 S2 C38 96(2) 23 .
C37 O19 C37 83(3) . 16_556
C37 O19 Zn1 125(2) . .
C37 O19 Zn1 125(2) 16_556 .
O19 C37 O20 121(3) . .
O19 C37 C38 115(2) . .
O20 C37 C38 124(3) . .
O19 C37 C37 48.3(14) . 16_556
O20 C37 C37 147.1(15) . 16_556
C38 C37 C37 76.2(12) . 16_556
O19 C37 C38 90(2) . 16_556
O20 C37 C38 146(2) . 16_556
C37 C37 C38 48.5(11) 16_556 16_556
C39 C38 C38 99(5) 16_556 16_556
C39 C38 C39 60(6) 16_556 .
C39 C38 C37 134(3) 16_556 .
C38 C38 C37 103.8(12) 16_556 .
C39 C38 C37 130(2) . .
C39 C38 S2 72(4) 16_556 .
C38 C38 S2 125.1(10) 16_556 .
C39 C38 S2 108(2) . .
C37 C38 S2 122(2) . .
C39 C38 C37 132(5) 16_556 16_556
C38 C38 C37 48.5(11) 16_556 16_556
C39 C38 C37 80.4(18) . 16_556
C37 C38 C37 55.3(15) . 16_556
S2 C38 C37 153.3(13) . 16_556
C38 C39 C39 114.3(18) . 23
C38 C39 H39 122.9 . .
C39 C39 H39 122.9 23 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O19 1.90(3) 21_545
Zn1 O19 1.90(3) .
Zn1 O17B 1.98(2) .
Zn1 O17B 1.98(2) 21_545
Zn1 N5 2.060(13) 16_556
Zn1 N5 2.060(13) .
N5 C31 1.319(7) 21_545
N5 C31 1.319(7) .
Cr2 O1 1.914(3) .
Cr2 O4 1.977(9) .
Cr2 O4 1.977(9) 20_655
Cr2 O4 1.977(9) 11_657
Cr2 O4 1.977(9) 16_557
Cr2 O2B 2.169(14) .
Cr2 O2B 2.169(14) 16_557
O1 Cr2 1.914(3) 3_655
O1 Cr2 1.914(3) 2_545
O2B O2B 0.63(5) 16_557
O4 C4 1.255(8) .
C13 C31 1.367(8) .
C13 C1 1.388(7) .
C13 H13 0.9400 .
C31 H31 0.9400 .
C1 C13 1.388(7) 21_545
C1 C4 1.488(16) .
S1 C36 1.699(17) 8_556
S1 C36 1.699(17) 23
S1 C36 1.699(17) .
C4 O4 1.255(8) 21_545
C2 C36 1.342(18) .
C2 C2 1.411(19) 8_556
C2 H2 0.9400 .
O17B C17 1.233(19) .
C17 O3 1.226(18) .
C17 C36 1.486(18) .
S2 C39 1.63(5) 8_556
S2 C39 1.63(5) 16_556
S2 C38 1.684(19) 23
S2 C38 1.684(19) .
O19 C37 1.230(19) .
O19 C37 1.230(19) 16_556
O20 C37 1.244(19) .
C37 C38 1.490(19) .
C37 C37 1.64(5) 16_556
C37 C38 1.93(4) 16_556
C38 C39 0.83(3) 16_556
C38 C38 0.92(6) 16_556
C38 C39 1.33(2) .
C38 C37 1.93(4) 16_556
C39 C39 1.40(7) 23
C39 H39 0.9400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C31 N5 C31 C13 -1(3) 21_545 .
Zn1 N5 C31 C13 -177.4(11) . .
C1 C13 C31 N5 0(2) . .
C31 C13 C1 C13 0(2) . 21_545
C31 C13 C1 C4 179.5(11) . .
Cr2 O4 C4 O4 1(2) . 21_545
Cr2 O4 C4 C1 179.3(7) . .
C13 C1 C4 O4 0.6(18) 21_545 .
C13 C1 C4 O4 -178.8(13) . .
C13 C1 C4 O4 178.8(13) 21_545 21_545
C13 C1 C4 O4 -0.6(18) . 21_545
Zn1 O17B C17 O3 0.0 . .
Zn1 O17B C17 C36 180.0 . .
C2 C2 C36 C17 180.0 8_556 .
C2 C2 C36 S1 0.0 8_556 .
O3 C17 C36 C2 180.0 . .
O17B C17 C36 C2 0.0 . .
O3 C17 C36 S1 0.0 . .
O17B C17 C36 S1 180.0 . .
C36 S1 C36 C2 0.0 8_556 .
C36 S1 C36 C2 0.0 23 .
C36 S1 C36 C17 180.0 8_556 .
C36 S1 C36 C17 180.0 23 .
O19 Zn1 O19 C37 54(2) 21_545 .
O17B Zn1 O19 C37 54(2) . .
O17B Zn1 O19 C37 54(2) 21_545 .
N5 Zn1 O19 C37 -73(2) 16_556 .
N5 Zn1 O19 C37 -179.2(19) . .
O19 Zn1 O19 C37 -54(2) 21_545 16_556
O17B Zn1 O19 C37 -54(2) . 16_556
O17B Zn1 O19 C37 -54(2) 21_545 16_556
N5 Zn1 O19 C37 179.2(19) 16_556 16_556
N5 Zn1 O19 C37 73(2) . 16_556
C37 O19 C37 O20 141(2) 16_556 .
Zn1 O19 C37 O20 13(2) . .
C37 O19 C37 C38 -40(2) 16_556 .
Zn1 O19 C37 C38 -167.7(13) . .
Zn1 O19 C37 C37 -128(3) . 16_556
C37 O19 C37 C38 -26.6(16) 16_556 16_556
Zn1 O19 C37 C38 -154.5(18) . 16_556
O19 C37 C38 C39 -88(7) . 16_556
O20 C37 C38 C39 92(7) . 16_556
C37 C37 C38 C39 -117(7) 16_556 16_556
C38 C37 C38 C39 -117(7) 16_556 16_556
O19 C37 C38 C38 29.5(15) . 16_556
O20 C37 C38 C38 -150.9(15) . 16_556
C37 C37 C38 C38 0.001(4) 16_556 16_556
O19 C37 C38 C39 -2(2) . .
O20 C37 C38 C39 177(2) . .
C37 C37 C38 C39 -31.6(14) 16_556 .
C38 C37 C38 C39 -31.6(14) 16_556 .
O19 C37 C38 S2 178(2) . .
O20 C37 C38 S2 -3(2) . .
C37 C37 C38 S2 148.1(14) 16_556 .
C38 C37 C38 S2 148.1(14) 16_556 .
O19 C37 C38 C37 29.5(15) . 16_556
O20 C37 C38 C37 -150.9(15) . 16_556
C38 C37 C38 C37 -0.001(5) 16_556 16_556
C39 S2 C38 C39 26(3) 8_556 16_556
C38 S2 C38 C39 48(5) 23 16_556
C39 S2 C38 C38 -61(2) 8_556 16_556
C39 S2 C38 C38 -88(5) 16_556 16_556
C38 S2 C38 C38 -39.2(15) 23 16_556
C39 S2 C38 C39 -22.7(19) 8_556 .
C39 S2 C38 C39 -49(5) 16_556 .
C38 S2 C38 C39 -0.6(9) 23 .
C39 S2 C38 C37 157.5(19) 8_556 .
C39 S2 C38 C37 131(5) 16_556 .
C38 S2 C38 C37 179.6(5) 23 .
C39 S2 C38 C37 -127(5) 8_556 16_556
C39 S2 C38 C37 -154(8) 16_556 16_556
C38 S2 C38 C37 -105(4) 23 16_556
C39 C38 C39 C39 -55(2) 16_556 23
C38 C38 C39 C39 125(2) 16_556 23
C37 C38 C39 C39 -179.7(4) . 23
S2 C38 C39 C39 0.5(7) . 23
C37 C38 C39 C39 154.3(13) 16_556 23
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 -0.016 -0.009 7605 1514 ' '
