#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510409.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_4510409
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            'C60 H36 Cr3 N6 O28 Zn3'
_chemical_formula_weight         1641.06
_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-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   30.242(4)
_cell_length_b                   30.242(4)
_cell_length_c                   13.406(3)
_cell_measurement_temperature    228(2)
_cell_volume                     10618(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0901
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12337
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        34.820
_diffrn_reflns_theta_max         34.817
_diffrn_reflns_theta_min         2.922
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.513
_exptl_crystal_description       rod
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         930
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0666
_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)+(0.1223P)²+8.0759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                709
_reflns_number_total             930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg500205f_si_004.cif
_cod_data_source_block           tp-PMBB-1-fsb-2
_cod_depositor_comments
'Adding full bibliography for 4510408--4510409.cif.'
_cod_original_cell_volume        10618(4)
_cod_database_code               4510409
#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   0.599
_shelx_estimated_absorpt_t_max   0.964
_shelxl_version_number           2014-1
#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 0.20631(5) 0.41262(10) 0.0000 0.0975(16) Uani 1 4 d S T P A .
Cr2 Cr 0.26023(12) 0.63012(6) 0.5000 0.0919(17) Uani 1 4 d S T P . .
O2 O 0.1803(5) 0.5901(2) 0.5000 0.116(5) Uani 1 4 d S T P . .
O3 O 0.2545(2) 0.5824(3) 0.3939(5) 0.101(3) Uani 1 1 d D . . . .
C4 C 0.2657(3) 0.5314(6) 0.2772(13) 0.101(6) Uani 1 2 d DS TU P . .
N5 N 0.2308(2) 0.4617(4) 0.1190(9) 0.089(4) Uani 1 2 d DS T P . .
C9 C 0.2040(5) 0.4809(5) 0.1588(10) 0.134(5) Uani 1 1 d D U . . .
H9 H 0.1717 0.4700 0.1310 0.160 Uiso 1 1 calc R U . . .
C11 C 0.2839(3) 0.5678(7) 0.3612(15) 0.111(7) Uani 1 2 d DS TU P . .
C14 C 0.2186(4) 0.5152(5) 0.2371(9) 0.149(6) Uani 1 1 d D U . . .
H14 H 0.1971 0.5268 0.2615 0.178 Uiso 1 1 calc R U . . .
C78 C 0.1087(6) 0.3522(6) 0.0574(13) 0.136(7) Uani 0.5 1 d D U P A -2
C22 C 0.02654(19) 0.3416(5) -0.0180(18) 0.132(8) Uiso 0.5 1 d D . P A .
H22 H 0.0448 0.3692 -0.0617 0.159 Uiso 0.5 1 calc R U P . .
O66 O 0.1360(5) 0.3428(6) 0.1144(12) 0.184(7) Uani 0.5 1 d D U P A -2
C43 C 0.02668(19) 0.2848(9) 0.1108(18) 0.204(12) Uani 0.5 1 d D U P A .
H43 H 0.0451 0.2748 0.1524 0.244 Uiso 0.5 1 calc R U P . .
O68 O 0.1340(4) 0.3881(5) 0.0000 0.148(4) Uani 1 2 d DS TU P . .
C30 C 0.0518(6) 0.3267(7) 0.0473(14) 0.118(6) Uani 0.5 1 d D U P . .
O1 O 0.3333 0.6667 0.5000 0.104(8) Uani 1 12 d S T P . .
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
O68 Zn1 O68 141.1(8) . 20
O68 Zn1 N5 102.1(2) . 16
O68 Zn1 N5 102.1(2) 20 16
O68 Zn1 N5 102.1(2) . .
O68 Zn1 N5 102.1(2) 20 .
N5 Zn1 N5 102.3(6) 16 .
O1 Cr2 O3 94.3(2) . .
O1 Cr2 O3 94.3(2) . 16_556
O3 Cr2 O3 92.3(4) . 16_556
O1 Cr2 O3 94.3(2) . 12_566
O3 Cr2 O3 171.3(4) . 12_566
O3 Cr2 O3 87.0(4) 16_556 12_566
O1 Cr2 O3 94.3(2) . 21_565
O3 Cr2 O3 87.0(4) . 21_565
O3 Cr2 O3 171.3(4) 16_556 21_565
O3 Cr2 O3 92.3(4) 12_566 21_565
O1 Cr2 O2 180.0(5) . .
O3 Cr2 O2 85.7(2) . .
O3 Cr2 O2 85.7(2) 16_556 .
O3 Cr2 O2 85.7(2) 12_566 .
O3 Cr2 O2 85.7(2) 21_565 .
C11 O3 Cr2 133.9(10) . .
C14 C4 C14 120(2) 20 .
C14 C4 C11 120.1(10) 20 .
C14 C4 C11 120.1(10) . .
C9 N5 C9 112.7(17) . 20
C9 N5 Zn1 123.5(8) . .
C9 N5 Zn1 123.5(8) 20 .
N5 C9 C14 126.8(15) . .
N5 C9 H9 116.6 . .
C14 C9 H9 116.6 . .
O3 C11 O3 124.6(17) 20 .
O3 C11 C4 117.7(9) 20 .
O3 C11 C4 117.7(9) . .
C4 C14 C9 116.8(17) . .
C4 C14 H14 121.6 . .
C9 C14 H14 121.6 . .
O68 C78 O66 112.9(16) . .
O68 C78 C30 116.2(16) . .
O66 C78 C30 130.8(15) . .
C30 C22 C22 118.7(8) . 24
C30 C22 H22 120.6 . .
C22 C22 H22 120.6 24 .
C30 C43 C43 118.2(8) . 24
C30 C43 H43 120.9 . .
C43 C43 H43 120.9 24 .
C78 O68 Zn1 115.0(11) . .
C22 C30 C30 69.7(18) 16 16
C30 C30 C22 50.5(10) 16 .
C22 C30 C43 113.8(18) 16 .
C30 C30 C43 127.6(14) 16 .
C22 C30 C43 123.0(16) . .
C22 C30 C78 131.0(18) 16 .
C30 C30 C78 95.2(11) 16 .
C22 C30 C78 124.9(14) . .
C43 C30 C78 112.1(12) . .
Cr2 O1 Cr2 120.004(1) 3_565 .
Cr2 O1 Cr2 119.997(1) 3_565 2_665
Cr2 O1 Cr2 120.000(1) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O68 1.927(10) .
Zn1 O68 1.927(10) 20
Zn1 N5 2.049(12) 16
Zn1 N5 2.049(12) .
Cr2 O1 1.915(3) .
Cr2 O3 1.972(7) .
Cr2 O3 1.972(7) 16_556
Cr2 O3 1.972(7) 12_566
Cr2 O3 1.972(7) 21_565
Cr2 O2 2.094(13) .
O3 C11 1.251(7) .
C4 C14 1.363(8) 20
C4 C14 1.363(8) .
C4 C11 1.476(10) .
N5 C9 1.323(7) .
N5 C9 1.323(7) 20
C9 C14 1.385(8) .
C9 H9 0.9400 .
C11 O3 1.251(7) 20
C14 H14 0.9400 .
C78 O68 1.236(9) .
C78 O66 1.258(10) .
C78 C30 1.499(10) .
C22 C30 1.378(10) .
C22 C22 1.390(10) 24
C22 H22 0.9400 .
C43 C30 1.394(10) .
C43 C43 1.397(10) 24
C43 H43 0.9400 .
C30 C22 1.13(2) 16
C30 C30 1.27(4) 16
O1 Cr2 1.914(3) 3_565
O1 Cr2 1.915(3) 2_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 -0.021 -0.016 -0.011 7830 1586 ' '
