#------------------------------------------------------------------------------
#$Date: 2019-10-29 01:27:39 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002934.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_4002934
loop_
_publ_author_name
'Pang, Jiandong'
'Wu, Mingyan'
'Qin, Jun-Sheng'
'Liu, Caiping'
'Lollar, Christina T.'
'Yuan, Daqiang'
'Hong, Maochun'
'Zhou, Hong-Cai'
_publ_section_title
;
 Solvent-Assisted, Thermally Triggered Structural Transformation in
 Flexible Mesoporous Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b02582
_journal_year                    2019
_chemical_formula_sum            'C53 H32.67 In2 O10.67'
_chemical_formula_weight         1069.76
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   32.1375(10)
_cell_length_b                   32.137
_cell_length_c                   33.4133(12)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      43.3854
_cell_measurement_theta_min      2.6448
_cell_volume                     29886.0(14)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        43.474
_diffrn_reflns_theta_max         43.474
_diffrn_reflns_theta_min         2.645
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.2569
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod-like
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.023
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3826
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0105P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2863
_reflns_number_total             3826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b02582_si_002.cif
_cod_data_source_block           PCN-167-250K
_cod_original_cell_volume        29886(2)
_cod_database_code               4002934
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
In1 In 0.31315(2) 0.59577(2) 0.0000 0.02717(12) Uani 1 2 d S T P
O4 O 0.29176(8) 0.52077(7) 0.0000 0.0559(9) Uani 1 2 d S T P
O3 O 0.3333 0.6667 0.0000 0.0324(13) Uani 1 6 d S T P
C14 C 0.0000 0.5000 0.2500 0.0286(17) Uani 1 4 d S T P
C2 C 0.19808(12) 0.56972(13) 0.08976(9) 0.0422(10) Uani 1 1 d . . .
C5 C 0.12736(13) 0.51857(13) 0.14695(10) 0.0490(11) Uani 1 1 d . . .
C10 C 0.02951(11) 0.48522(12) 0.22528(9) 0.0328(9) Uani 1 1 d . U .
C9 C 0.06425(11) 0.51147(10) 0.19720(9) 0.0388(9) Uani 1 1 d . U .
H9 H 0.0713 0.5429 0.1911 0.047 Uiso 1 1 calc R U .
C8 C 0.08880(12) 0.49236(13) 0.17791(10) 0.0442(10) Uani 1 1 d . U .
C13 C 0.07687(12) 0.44509(14) 0.18636(10) 0.0805(13) Uani 1 1 d . . .
H13 H 0.0932 0.4316 0.1731 0.097 Uiso 1 1 calc R U .
C11 C 0.01788(10) 0.43835(13) 0.23442(8) 0.0505(11) Uani 1 1 d . U .
C7 C 0.19344(13) 0.52923(15) 0.10632(12) 0.0812(13) Uani 1 1 d . U .
H7 H 0.2140 0.5179 0.0982 0.097 Uiso 1 1 calc R U .
C6 C 0.15852(14) 0.50414(12) 0.13523(11) 0.0874(14) Uani 1 1 d . U .
H6 H 0.1565 0.4766 0.1469 0.105 Uiso 1 1 calc R U .
C3 C 0.16698(14) 0.58523(12) 0.10250(11) 0.0780(13) Uani 1 1 d . U .
H3 H 0.1697 0.6136 0.0920 0.094 Uiso 1 1 calc R U .
C4 C 0.13240(13) 0.55930(16) 0.13034(12) 0.0833(13) Uani 1 1 d . U .
H4 H 0.1114 0.5701 0.1383 0.100 Uiso 1 1 calc R U .
C12 C 0.04036(12) 0.41700(11) 0.21471(10) 0.0872(13) Uani 1 1 d . U .
H12 H 0.0318 0.3849 0.2199 0.105 Uiso 1 1 calc R U .
O1 O 0.25905(7) 0.57731(6) 0.04528(6) 0.0548(8) Uani 1 1 d . . .
O2 O 0.23891(6) 0.63543(7) 0.04514(5) 0.0471(7) Uani 1 1 d . . .
C1 C 0.23629(11) 0.59628(12) 0.05713(10) 0.0317(10) Uani 1 1 d . U .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 '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
O3 In1 O4 179.96(6) . .
O3 In1 O1 94.01(5) . 16
O4 In1 O1 85.96(6) . 16
O3 In1 O1 94.01(5) . .
O4 In1 O1 85.96(6) . .
O1 In1 O1 89.32(10) 16 .
O3 In1 O2 94.26(5) . 3_665
O4 In1 O2 85.77(6) . 3_665
O1 In1 O2 171.72(6) 16 3_665
O1 In1 O2 90.40(7) . 3_665
O3 In1 O2 94.26(5) . 18_665
O4 In1 O2 85.77(6) . 18_665
O1 In1 O2 90.41(7) 16 18_665
O1 In1 O2 171.72(6) . 18_665
O2 In1 O2 88.68(10) 3_665 18_665
In1 O3 In1 120.000(1) 14_565 .
In1 O3 In1 120.000(2) 14_565 3_665
In1 O3 In1 120.000(1) . 3_665
C10 C14 C10 113.3(2) 4_565 .
C10 C14 C10 101.7(3) 4_565 12_565
C10 C14 C10 113.7(2) . 12_565
C10 C14 C10 113.7(2) 4_565 8
C10 C14 C10 101.6(3) . 8
C10 C14 C10 113.3(2) 12_565 8
C7 C2 C3 117.9(3) . .
C7 C2 C1 119.8(4) . .
C3 C2 C1 122.4(4) . .
C6 C5 C4 117.4(3) . .
C6 C5 C8 123.3(4) . .
C4 C5 C8 119.3(4) . .
C9 C10 C11 120.6(3) . .
C9 C10 C14 128.9(3) . .
C11 C10 C14 110.5(3) . .
C10 C9 C8 121.0(3) . .
C9 C8 C13 118.9(3) . .
C9 C8 C5 124.5(4) . .
C13 C8 C5 116.6(4) . .
C8 C13 C12 121.0(3) . .
C12 C11 C10 120.4(3) . .
C12 C11 C11 130.9(2) . 8
C10 C11 C11 108.6(2) . 8
C2 C7 C6 120.7(3) . .
C5 C6 C7 121.5(3) . .
C4 C3 C2 120.1(4) . .
C5 C4 C3 122.4(4) . .
C11 C12 C13 118.0(3) . .
C1 O1 In1 133.6(2) . .
C1 O2 In1 131.9(2) . 14_565
O1 C1 O2 128.5(3) . .
O1 C1 C2 117.4(3) . .
O2 C1 C2 114.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O3 2.0334(3) .
In1 O4 2.150(2) .
In1 O1 2.1522(19) 16
In1 O1 2.1522(19) .
In1 O2 2.1580(18) 3_665
In1 O2 2.1580(18) 18_665
O3 In1 2.0335(3) 14_565
O3 In1 2.0335(3) 3_665
C14 C10 1.503(3) 4_565
C14 C10 1.503(3) .
C14 C10 1.503(3) 12_565
C14 C10 1.503(3) 8
C2 C7 1.352(3) .
C2 C3 1.388(4) .
C2 C1 1.542(4) .
C5 C6 1.355(4) .
C5 C4 1.355(4) .
C5 C8 1.507(4) .
C10 C9 1.377(3) .
C10 C11 1.392(3) .
C9 C8 1.378(3) .
C8 C13 1.397(3) .
C13 C12 1.425(3) .
C11 C12 1.386(3) .
C11 C11 1.440(5) 8
C7 C6 1.392(3) .
C3 C4 1.367(4) .
O1 C1 1.229(3) .
O2 C1 1.282(3) .
O2 In1 2.1581(18) 14_565
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 -0.003 -0.005 -0.004 25129 6826 ' '
