#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179469 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336642.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_4336642
loop_
_publ_author_name
'Abhijeet K. Chaudhari'
'Sanjog S. Nagarkar'
'Biplab Joarder'
'Soumya Mukherjee'
'Sujit K. Ghosh'
_publ_section_title
;
 Structural Dynamism and Controlled Chemical Blocking/Unblocking of Active
 Coordination Space of a Soft Porous Crystal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12784
_journal_page_last               12789
_journal_paper_doi               10.1021/ic402058f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C62 H36 Cd3 O20'
_chemical_formula_sum            'C62 H36 Cd3 O20'
_chemical_formula_weight         1438.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 98.259(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.394(5)
_cell_length_b                   8.887(3)
_cell_length_c                   19.103(6)
_cell_measurement_temperature    200(2)
_cell_volume                     2754.3(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.9081
_exptl_absorpt_correction_T_min  0.8468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.736
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1882P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.3059
_reflns_number_gt                3166
_reflns_number_total             4855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402058f_si_006.cif
_cod_data_source_block           compound1H
_cod_database_code               4336642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'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
O10 O 0.4948(13) 0.815(2) 0.4604(9) 0.170(4) Uani 1 1 d GU
C27 C 0.4280(10) 0.917(3) 0.4449(12) 0.170(4) Uani 1 1 d GU
C28 C 0.4415(15) 1.003(2) 0.3852(12) 0.170(4) Uani 1 1 d GU
C29 C 0.5166(15) 0.954(3) 0.3637(10) 0.171(4) Uani 1 1 d GU
C30 C 0.5496(10) 0.838(3) 0.4102(12) 0.170(4) Uani 1 1 d GU
C1 C 0.6092(7) 0.2684(16) 0.3706(6) 0.048(3) Uani 1 1 d .
C2 C 0.6816(7) 0.1663(15) 0.3899(6) 0.043(3) Uani 1 1 d .
C3 C 0.7142(7) 0.0896(14) 0.3393(6) 0.042(3) Uani 1 1 d .
H23E H 0.6893 0.0943 0.2924 0.051 Uiso 1 1 calc R
C4 C 0.7861(7) 0.0023(16) 0.3578(7) 0.049(3) Uani 1 1 d .
H22E H 0.8086 -0.0511 0.3233 0.059 Uiso 1 1 calc R
C5 C 0.8221(7) -0.0032(16) 0.4264(7) 0.049(3) Uani 1 1 d .
C6 C 0.7866(9) 0.0677(19) 0.4791(7) 0.067(5) Uani 1 1 d .
H28E H 0.8092 0.0582 0.5264 0.080 Uiso 1 1 calc R
C7 C 0.7157(8) 0.154(2) 0.4589(6) 0.066(4) Uani 1 1 d .
H29E H 0.6914 0.2041 0.4934 0.079 Uiso 1 1 calc R
C8 C 0.9572(7) -0.0703(14) 0.4090(6) 0.041(3) Uani 1 1 d .
C08 C 1.3461(7) -0.3563(15) 0.1646(6) 0.044(3) Uani 1 1 d .
C9 C 1.0003(7) -0.1980(15) 0.3959(6) 0.042(3) Uani 1 1 d .
H0I H 0.9864 -0.2911 0.4130 0.051 Uiso 1 1 calc R
C10 C 1.0646(8) -0.1845(15) 0.3566(6) 0.048(3) Uani 1 1 d .
C11 C 1.0876(7) -0.0386(15) 0.3350(6) 0.047(3) Uani 1 1 d .
H0G H 1.1323 -0.0268 0.3106 0.057 Uiso 1 1 calc R
C12 C 1.0433(6) 0.0823(14) 0.3507(6) 0.040(3) Uani 1 1 d .
C13 C 0.9762(7) 0.0688(15) 0.3883(7) 0.046(3) Uani 1 1 d .
H04 H 0.9460 0.1525 0.3985 0.055 Uiso 1 1 calc R
C14 C 1.1638(8) -0.3106(17) 0.2985(7) 0.059(4) Uani 1 1 d .
C15 C 1.1432(8) -0.3661(19) 0.2311(7) 0.063(4) Uani 1 1 d .
H27E H 1.0888 -0.3919 0.2151 0.076 Uiso 1 1 calc R
C16 C 1.2017(7) -0.3842(16) 0.1868(6) 0.050(3) Uani 1 1 d .
H0D H 1.1878 -0.4284 0.1426 0.060 Uiso 1 1 calc R
C17 C 1.2826(7) -0.3348(15) 0.2094(6) 0.045(3) Uani 1 1 d .
C18 C 1.3026(8) -0.2745(17) 0.2771(6) 0.054(3) Uani 1 1 d .
H0E H 1.3564 -0.2446 0.2931 0.065 Uiso 1 1 calc R
C19 C 1.2404(9) -0.2586(19) 0.3215(7) 0.065(4) Uani 1 1 d .
H00 H 1.2524 -0.2132 0.3656 0.078 Uiso 1 1 calc R
C20 C 1.1452(6) 0.2687(14) 0.3455(6) 0.044(3) Uani 1 1 d .
C21 C 1.1756(7) 0.2981(19) 0.4140(6) 0.060(4) Uani 1 1 d .
H0@ H 1.1438 0.2789 0.4496 0.072 Uiso 1 1 calc R
C22 C 1.2566(7) 0.3585(18) 0.4308(6) 0.054(4) Uani 1 1 d .
H0B H 1.2774 0.3858 0.4770 0.065 Uiso 1 1 calc R
C23 C 1.3037(6) 0.3753(13) 0.3763(5) 0.035(2) Uani 1 1 d .
C24 C 1.2717(7) 0.3370(15) 0.3081(5) 0.045(3) Uani 1 1 d .
H05 H 1.3042 0.3457 0.2722 0.054 Uiso 1 1 calc R
C25 C 1.1909(7) 0.2853(15) 0.2924(6) 0.047(3) Uani 1 1 d .
H0C H 1.1687 0.2625 0.2460 0.056 Uiso 1 1 calc R
C26 C 0.3867(7) 0.4449(15) 0.3916(6) 0.045(3) Uani 1 1 d .
Cd1 Cd 0.5000 0.45747(16) 0.2500 0.0396(4) Uani 1 2 d S
Cd2 Cd 0.54390(5) 0.57286(11) 0.42608(4) 0.0420(4) Uani 1 1 d .
O1 O 0.5891(5) 0.2984(11) 0.3054(4) 0.051(2) Uani 1 1 d .
O2 O 0.5730(5) 0.3190(11) 0.4195(4) 0.056(2) Uani 1 1 d .
O3 O 0.8919(5) -0.0899(11) 0.4473(5) 0.058(2) Uani 1 1 d .
O4 O 1.1038(7) -0.3099(13) 0.3441(6) 0.082(3) Uani 1 1 d .
O5 O 1.0623(5) 0.2266(11) 0.3289(5) 0.058(2) Uani 1 1 d .
O6 O 0.4257(4) 0.4825(10) 0.3424(4) 0.0402(19) Uani 1 1 d U
O7 O 0.4171(5) 0.4730(10) 0.4561(4) 0.045(2) Uani 1 1 d .
O8 O 0.5757(5) 0.6536(10) 0.3097(4) 0.046(2) Uani 1 1 d .
O9 O 0.6734(5) 0.6124(14) 0.3996(4) 0.067(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
C30 O10 C27 108.0 . .
C30 O10 Cd2 71.3(11) . .
C27 O10 Cd2 142.0(12) . .
C28 C27 O10 108.0 . .
C29 C28 C27 108.0 . .
C28 C29 C30 108.0 . .
O10 C30 C29 108.0 . .
O2 C1 O1 124.7(11) . .
O2 C1 C2 118.3(10) . .
O1 C1 C2 116.9(10) . .
C3 C2 C7 120.2(11) . .
C3 C2 C1 120.6(10) . .
C7 C2 C1 119.1(11) . .
C2 C3 C4 119.9(11) . .
C2 C3 H23E 120.1 . .
C4 C3 H23E 120.1 . .
C5 C4 C3 119.5(12) . .
C5 C4 H22E 120.2 . .
C3 C4 H22E 120.2 . .
C4 C5 C6 121.0(12) . .
C4 C5 O3 121.6(12) . .
C6 C5 O3 117.2(11) . .
C5 C6 C7 117.9(12) . .
C5 C6 H28E 121.0 . .
C7 C6 H28E 121.0 . .
C2 C7 C6 121.2(12) . .
C2 C7 H29E 119.4 . .
C6 C7 H29E 119.4 . .
C13 C8 C9 123.8(11) . .
C13 C8 O3 119.7(11) . .
C9 C8 O3 116.4(11) . .
O9 C08 O8 118.7(10) 2_745 2_745
O9 C08 C17 120.1(10) 2_745 .
O8 C08 C17 121.2(10) 2_745 .
O9 C08 Cd2 55.3(6) 2_745 2_745
O8 C08 Cd2 63.6(6) 2_745 2_745
C17 C08 Cd2 173.2(10) . 2_745
C8 C9 C10 118.5(12) . .
C8 C9 H0I 120.8 . .
C10 C9 H0I 120.8 . .
O4 C10 C9 116.9(12) . .
O4 C10 C11 123.8(11) . .
C9 C10 C11 119.3(11) . .
C12 C11 C10 118.9(11) . .
C12 C11 H0G 120.6 . .
C10 C11 H0G 120.6 . .
C11 C12 O5 120.8(10) . .
C11 C12 C13 122.1(12) . .
O5 C12 C13 117.2(11) . .
C8 C13 C12 117.4(11) . .
C8 C13 H04 121.3 . .
C12 C13 H04 121.3 . .
C19 C14 C15 121.2(12) . .
C19 C14 O4 119.9(14) . .
C15 C14 O4 118.9(13) . .
C16 C15 C14 121.3(13) . .
C16 C15 H27E 119.4 . .
C14 C15 H27E 119.4 . .
C15 C16 C17 119.0(13) . .
C15 C16 H0D 120.5 . .
C17 C16 H0D 120.5 . .
C18 C17 C16 119.4(11) . .
C18 C17 C08 120.2(11) . .
C16 C17 C08 120.2(11) . .
C17 C18 C19 119.9(12) . .
C17 C18 H0E 120.1 . .
C19 C18 H0E 120.1 . .
C14 C19 C18 119.0(13) . .
C14 C19 H00 120.5 . .
C18 C19 H00 120.5 . .
C25 C20 C21 122.4(11) . .
C25 C20 O5 118.9(10) . .
C21 C20 O5 118.6(11) . .
C20 C21 C22 119.4(11) . .
C20 C21 H0@ 120.3 . .
C22 C21 H0@ 120.3 . .
C23 C22 C21 118.0(11) . .
C23 C22 H0B 121.0 . .
C21 C22 H0B 121.0 . .
C24 C23 C22 120.4(10) . .
C24 C23 C26 120.2(10) . 1_655
C22 C23 C26 119.3(10) . 1_655
C23 C24 C25 120.5(10) . .
C23 C24 H05 119.8 . .
C25 C24 H05 119.8 . .
C20 C25 C24 119.1(10) . .
C20 C25 H0C 120.5 . .
C24 C25 H0C 120.5 . .
O6 C26 O7 119.8(10) . .
O6 C26 C23 120.9(10) . 1_455
O7 C26 C23 119.2(11) . 1_455
O1 Cd1 O1 99.7(5) . 2_655
O1 Cd1 O6 92.5(3) . 2_655
O1 Cd1 O6 94.7(3) 2_655 2_655
O1 Cd1 O6 94.7(3) . .
O1 Cd1 O6 92.5(3) 2_655 .
O6 Cd1 O6 168.9(5) 2_655 .
O1 Cd1 O8 88.6(3) . .
O1 Cd1 O8 170.3(3) 2_655 .
O6 Cd1 O8 90.0(3) 2_655 .
O6 Cd1 O8 81.7(3) . .
O1 Cd1 O8 170.3(3) . 2_655
O1 Cd1 O8 88.6(3) 2_655 2_655
O6 Cd1 O8 81.7(3) 2_655 2_655
O6 Cd1 O8 90.0(3) . 2_655
O8 Cd1 O8 83.7(4) . 2_655
O9 Cd2 O7 96.2(3) . 3_666
O9 Cd2 O2 86.1(4) . .
O7 Cd2 O2 81.3(3) 3_666 .
O9 Cd2 O7 167.1(4) . .
O7 Cd2 O7 80.1(3) 3_666 .
O2 Cd2 O7 81.1(3) . .
O9 Cd2 O10 106.3(5) . .
O7 Cd2 O10 87.0(5) 3_666 .
O2 Cd2 O10 163.9(5) . .
O7 Cd2 O10 86.0(5) . .
O9 Cd2 O8 55.2(3) . .
O7 Cd2 O8 151.1(3) 3_666 .
O2 Cd2 O8 99.4(3) . .
O7 Cd2 O8 128.7(2) . .
O10 Cd2 O8 96.2(4) . .
O9 Cd2 O6 125.2(3) . .
O7 Cd2 O6 131.6(3) 3_666 .
O2 Cd2 O6 78.2(3) . .
O7 Cd2 O6 53.7(2) . .
O10 Cd2 O6 101.8(5) . .
O8 Cd2 O6 76.0(2) . .
O9 Cd2 C08 26.9(3) . 2_765
O7 Cd2 C08 123.1(3) 3_666 2_765
O2 Cd2 C08 91.7(4) . 2_765
O7 Cd2 C08 154.6(3) . 2_765
O10 Cd2 C08 104.0(5) . 2_765
O8 Cd2 C08 28.4(3) . 2_765
O6 Cd2 C08 101.0(3) . 2_765
C1 O1 Cd1 132.0(8) . .
C1 O2 Cd2 120.7(9) . .
C5 O3 C8 116.3(9) . .
C10 O4 C14 121.1(11) . .
C12 O5 C20 115.4(9) . .
C26 O6 Cd1 159.0(9) . .
C26 O6 Cd2 92.2(6) . .
Cd1 O6 Cd2 94.3(2) . .
C26 O7 Cd2 157.5(8) . 3_666
C26 O7 Cd2 94.1(7) . .
Cd2 O7 Cd2 99.9(3) 3_666 .
C08 O8 Cd1 123.8(8) 2_765 .
C08 O8 Cd2 88.0(6) 2_765 .
Cd1 O8 Cd2 93.2(3) . .
C08 O9 Cd2 97.8(7) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O10 C30 1.4200 .
O10 C27 1.4200 .
O10 Cd2 2.417(19) .
C27 C28 1.4200 .
C28 C29 1.4200 .
C29 C30 1.4200 .
C1 O2 1.261(13) .
C1 O1 1.270(13) .
C1 C2 1.498(16) .
C2 C3 1.353(16) .
C2 C7 1.361(16) .
C3 C4 1.413(17) .
C3 H23E 0.9300 .
C4 C5 1.358(18) .
C4 H22E 0.9300 .
C5 C6 1.385(18) .
C5 O3 1.389(15) .
C6 C7 1.401(18) .
C6 H28E 0.9300 .
C7 H29E 0.9300 .
C8 C13 1.348(17) .
C8 C9 1.378(17) .
C8 O3 1.393(14) .
C08 O9 1.254(14) 2_745
C08 O8 1.307(13) 2_745
C08 C17 1.453(15) .
C08 Cd2 2.747(12) 2_745
C9 C10 1.384(16) .
C9 H0I 0.9300 .
C10 O4 1.325(15) .
C10 C11 1.428(18) .
C11 C12 1.355(18) .
C11 H0G 0.9300 .
C12 O5 1.397(15) .
C12 C13 1.401(16) .
C13 H04 0.9300 .
C14 C19 1.35(2) .
C14 C15 1.38(2) .
C14 O4 1.403(14) .
C15 C16 1.375(17) .
C15 H27E 0.9300 .
C16 C17 1.405(17) .
C16 H0D 0.9300 .
C17 C18 1.394(16) .
C18 C19 1.423(17) .
C18 H0E 0.9300 .
C19 H00 0.9300 .
C20 C25 1.353(16) .
C20 C21 1.357(17) .
C20 O5 1.402(13) .
C21 C22 1.426(17) .
C21 H0@ 0.9300 .
C22 C23 1.391(15) .
C22 H0B 0.9300 .
C23 C24 1.376(14) .
C23 C26 1.485(15) 1_655
C24 C25 1.393(16) .
C24 H05 0.9300 .
C25 H0C 0.9300 .
C26 O6 1.256(14) .
C26 O7 1.286(14) .
C26 C23 1.485(15) 1_455
Cd1 O1 2.193(8) .
Cd1 O1 2.193(8) 2_655
Cd1 O6 2.294(7) 2_655
Cd1 O6 2.294(7) .
Cd1 O8 2.339(8) .
Cd1 O8 2.339(8) 2_655
Cd2 O9 2.279(8) .
Cd2 O7 2.286(7) 3_666
Cd2 O2 2.313(10) .
Cd2 O7 2.404(8) .
Cd2 O8 2.462(8) .
Cd2 O6 2.463(7) .
Cd2 C08 2.747(12) 2_765
O7 Cd2 2.286(7) 3_666
O8 C08 1.307(13) 2_765
O9 C08 1.254(14) 2_765
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
Cd2 O10 C27 C28 -82.4(17)
