#------------------------------------------------------------------------------
#$Date: 2019-10-29 01:27:39 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002933.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_4002933
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                   32.2456(13)
_cell_length_b                   32.246
_cell_length_c                   33.3066(13)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      38.9773
_cell_measurement_theta_min      2.6533
_cell_volume                     29992.1(17)
_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      200(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     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        39.817
_diffrn_reflns_theta_max         39.817
_diffrn_reflns_theta_min         2.653
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.2788
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.355
_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         0.259
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2349
_reflns_number_total             3097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b02582_si_002.cif
_cod_data_source_block           PCN-167-200K
_cod_original_cell_volume        29992(3)
_cod_database_code               4002933
_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 0.31316(2) 0.71717(2) 0.0000 0.01660(19) Uani 1 2 d S T P
O1 O 0.36383(9) 0.76047(8) 0.04554(7) 0.0343(8) Uani 1 1 d . . .
O2 O 0.42298(9) 0.74034(9) 0.04595(7) 0.0382(9) Uani 1 1 d . . .
O3 O 0.3333 0.6667 0.0000 0.0166(17) Uani 1 6 d S T P
O4 O 0.29153(11) 0.77041(11) 0.0000 0.0364(11) Uani 1 2 d S T P
C1 C 0.40336(17) 0.76214(17) 0.05656(14) 0.0189(14) Uani 1 1 d . U .
C2 C 0.4303(2) 0.80129(18) 0.08993(14) 0.0350(15) Uani 1 1 d . . .
C3 C 0.41426(18) 0.8310(2) 0.10279(16) 0.0556(18) Uani 1 1 d . . .
H3 H 0.3851 0.8272 0.0924 0.067 Uiso 1 1 calc R U .
C4 C 0.4388(2) 0.8651(2) 0.12973(18) 0.0664(17) Uani 1 1 d . . .
H4 H 0.4269 0.8857 0.1373 0.080 Uiso 1 1 calc R U .
C5 C 0.4803(2) 0.87204(17) 0.14709(13) 0.0260(14) Uani 1 1 d . U .
C6 C 0.49382(17) 0.8400(2) 0.13504(16) 0.0680(18) Uani 1 1 d . . .
H6 H 0.5212 0.8416 0.1472 0.082 Uiso 1 1 calc R U .
C7 C 0.4695(2) 0.8051(2) 0.10581(18) 0.0699(19) Uani 1 1 d . . .
H7 H 0.4809 0.7844 0.0975 0.084 Uiso 1 1 calc R U .
C8 C 0.50701(17) 0.91059(15) 0.17848(12) 0.0262(13) Uani 1 1 d . U .
C9 C 0.48995(13) 0.93588(13) 0.19726(11) 0.0181(12) Uani 1 1 d . U .
H9 H 0.4586 0.9294 0.1906 0.022 Uiso 1 1 calc R U .
C10 C 0.51489(14) 0.97011(13) 0.22518(10) 0.0157(12) Uani 1 1 d . U .
C11 C 0.56114(15) 0.98210(13) 0.23456(11) 0.0368(14) Uani 1 1 d . U .
C12 C 0.58273(16) 0.95994(16) 0.21545(14) 0.0667(17) Uani 1 1 d . U .
H12 H 0.6151 0.9688 0.2208 0.080 Uiso 1 1 calc R U .
C13 C 0.55394(18) 0.92248(15) 0.18681(12) 0.0585(16) Uani 1 1 d . . .
H13 H 0.5674 0.9058 0.1736 0.070 Uiso 1 1 calc R U .
C14 C 0.5000 1.0000 0.2500 0.016(2) Uani 1 4 d S TU 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'
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 179.78(9) . .
O3 In1 O1 94.39(6) . 16
O4 In1 O1 85.76(9) . 16
O3 In1 O1 94.39(6) . .
O4 In1 O1 85.77(9) . .
O1 In1 O1 89.54(13) 16 .
O3 In1 O2 94.61(7) . 18_665
O4 In1 O2 85.23(9) . 18_665
O1 In1 O2 89.24(9) 16 18_665
O1 In1 O2 170.98(9) . 18_665
O3 In1 O2 94.61(7) . 3_665
O4 In1 O2 85.23(9) . 3_665
O1 In1 O2 170.98(9) 16 3_665
O1 In1 O2 89.24(9) . 3_665
O2 In1 O2 90.57(14) 18_665 3_665
C1 O1 In1 129.4(3) . .
C1 O2 In1 130.6(3) . 14_565
In1 O3 In1 119.999(2) . 3_665
In1 O3 In1 120.001(1) . 14_565
In1 O3 In1 120.000(1) 3_665 14_565
O2 C1 O1 132.8(5) . .
O2 C1 C2 115.6(5) . .
O1 C1 C2 111.6(5) . .
C7 C2 C3 119.4(6) . .
C7 C2 C1 118.5(6) . .
C3 C2 C1 122.1(6) . .
C4 C3 C2 121.0(5) . .
C3 C4 C5 123.1(5) . .
C6 C5 C4 114.1(5) . .
C6 C5 C8 123.8(6) . .
C4 C5 C8 122.1(6) . .
C5 C6 C7 123.5(5) . .
C2 C7 C6 118.8(5) . .
C9 C8 C13 117.3(4) . .
C9 C8 C5 125.4(5) . .
C13 C8 C5 117.1(5) . .
C8 C9 C10 123.8(4) . .
C9 C10 C11 120.1(3) . .
C9 C10 C14 130.0(3) . .
C11 C10 C14 109.9(3) . .
C10 C11 C12 120.5(4) . .
C10 C11 C11 109.4(2) . 7_675
C12 C11 C11 130.1(3) . 7_675
C11 C12 C13 117.2(4) . .
C8 C13 C12 121.0(4) . .
C10 C14 C10 101.4(3) . 7_675
C10 C14 C10 113.3(3) . 11
C10 C14 C10 114.0(3) 7_675 11
C10 C14 C10 114.0(3) . 4_675
C10 C14 C10 113.3(3) 7_675 4_675
C10 C14 C10 101.4(3) 11 4_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O3 2.0332(4) .
In1 O4 2.152(3) .
In1 O1 2.154(2) 16
In1 O1 2.154(2) .
In1 O2 2.153(3) 18_665
In1 O2 2.153(3) 3_665
O1 C1 1.302(4) .
O2 C1 1.210(4) .
O2 In1 2.153(3) 14_565
O3 In1 2.0332(4) 3_665
O3 In1 2.0332(4) 14_565
C1 C2 1.577(6) .
C2 C7 1.316(5) .
C2 C3 1.365(5) .
C3 C4 1.332(5) .
C4 C5 1.371(5) .
C5 C6 1.367(5) .
C5 C8 1.520(5) .
C6 C7 1.396(5) .
C8 C9 1.345(4) .
C8 C13 1.391(5) .
C9 C10 1.357(4) .
C10 C11 1.377(4) .
C10 C14 1.518(3) .
C11 C12 1.378(5) .
C11 C11 1.434(7) 7_675
C12 C13 1.452(5) .
C14 C10 1.518(3) 7_675
C14 C10 1.518(3) 11
C14 C10 1.518(3) 4_675
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 -0.006 -0.004 25385 7119 ' '
