#------------------------------------------------------------------------------
#$Date: 2019-10-29 01:27:39 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002931.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_4002931
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                   30.358(4)
_cell_length_b                   30.358
_cell_length_c                   35.177(4)
_cell_measurement_reflns_used    4569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8675
_cell_measurement_theta_min      2.5121
_cell_volume                     28076(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       -19
_diffrn_reflns_limit_h_min       19
_diffrn_reflns_limit_k_max       -19
_diffrn_reflns_limit_k_min       19
_diffrn_reflns_limit_l_max       -22
_diffrn_reflns_limit_l_min       22
_diffrn_reflns_number            1388
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        29.982
_diffrn_reflns_theta_max         29.982
_diffrn_reflns_theta_min         2.512
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.2709
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.380
_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         0.158
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0346
_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)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1062
_reflns_number_total             1388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b02582_si_002.cif
_cod_data_source_block           PCN-167-100K
_cod_original_cell_volume        28076(8)
_cod_database_code               4002931
_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 0.59235(4) 0.27878(4) 0.0000 0.0424(7) Uani 1 2 d S T P
O1 O 0.5727(2) 0.3163(2) 0.04319(15) 0.040(2) Uani 1 1 d . U .
O2 O 0.6343(3) 0.3997(3) 0.04134(16) 0.049(2) Uani 1 1 d . U .
O3 O 0.6667 0.3333 0.0000 0.099(6) Uani 1 6 d S T P
O4 O 0.5114(3) 0.2193(3) 0.0000 0.055(3) Uani 1 2 d S T P
C1 C 0.5957(5) 0.3635(5) 0.0521(4) 0.060(5) Uani 1 1 d . U .
C2 C 0.5677(6) 0.3702(7) 0.0865(5) 0.059(6) Uani 1 1 d . U .
C3 C 0.5830(6) 0.4156(6) 0.1018(4) 0.077(6) Uani 1 1 d . . .
H3 H 0.6142 0.4427 0.0924 0.092 Uiso 1 1 calc R U .
C4 C 0.5595(6) 0.4278(6) 0.1292(5) 0.104(6) Uani 1 1 d . . .
H4 H 0.5700 0.4621 0.1355 0.125 Uiso 1 1 calc R U .
C5 C 0.5193(6) 0.3872(7) 0.1476(4) 0.064(5) Uani 1 1 d . U .
C6 C 0.4983(4) 0.3394(5) 0.1328(4) 0.102(5) Uani 1 1 d . U .
H6 H 0.4666 0.3121 0.1412 0.122 Uiso 1 1 calc R U .
C7 C 0.5275(5) 0.3341(5) 0.1042(4) 0.088(5) Uani 1 1 d . U .
H7 H 0.5170 0.3003 0.0966 0.105 Uiso 1 1 calc R U .
C8 C 0.4888(4) 0.4001(4) 0.1784(3) 0.052(4) Uani 1 1 d . U .
C9 C 0.5097(3) 0.4481(4) 0.2001(3) 0.035(3) Uani 1 1 d . U .
H9 H 0.5433 0.4746 0.1947 0.042 Uiso 1 1 calc R U .
C10 C 0.4829(4) 0.4558(3) 0.2274(3) 0.033(3) Uani 1 1 d . U .
C11 C 0.4369(4) 0.4175(4) 0.2360(2) 0.045(4) Uani 1 1 d . U .
C12 C 0.4115(4) 0.3715(4) 0.2165(3) 0.091(5) Uani 1 1 d . U .
H12 H 0.3768 0.3478 0.2216 0.109 Uiso 1 1 calc R U .
C13 C 0.4395(5) 0.3606(4) 0.1881(3) 0.098(5) Uani 1 1 d . U .
H13 H 0.4252 0.3281 0.1764 0.118 Uiso 1 1 calc R U .
C14 C 0.5000 0.5000 0.2500 0.018(6) 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 O2 94.99(18) . 18_655
O3 In1 O2 94.99(18) . 3_655
O2 In1 O2 89.2(3) 18_655 3_655
O3 In1 O1 93.27(15) . 16
O2 In1 O1 90.0(2) 18_655 16
O2 In1 O1 171.7(3) 3_655 16
O3 In1 O1 93.28(15) . .
O2 In1 O1 171.7(3) 18_655 .
O2 In1 O1 90.0(2) 3_655 .
O1 In1 O1 89.7(3) 16 .
O3 In1 O4 179.93(19) . .
O2 In1 O4 85.0(2) 18_655 .
O2 In1 O4 85.0(2) 3_655 .
O1 In1 O4 86.8(2) 16 .
O1 In1 O4 86.8(2) . .
C1 O1 In1 128.7(9) . .
C1 O2 In1 131.9(10) . 14_665
In1 O3 In1 119.999(7) 3_655 .
In1 O3 In1 120.000(3) 3_655 14_665
In1 O3 In1 120.001(4) . 14_665
O2 C1 O1 133.3(15) . .
O2 C1 C2 118.3(15) . .
O1 C1 C2 108.1(14) . .
C7 C2 C3 111.6(17) . .
C7 C2 C1 126.8(18) . .
C3 C2 C1 122(2) . .
C2 C3 C4 128(2) . .
C3 C4 C5 116(2) . .
C6 C5 C4 120.2(16) . .
C6 C5 C8 120.0(16) . .
C4 C5 C8 117.4(19) . .
C5 C6 C7 114.2(14) . .
C2 C7 C6 128.2(14) . .
C13 C8 C9 117.7(12) . .
C13 C8 C5 116.9(13) . .
C9 C8 C5 125.1(12) . .
C10 C9 C8 122.5(10) . .
C11 C10 C9 117.9(9) . .
C11 C10 C14 115.4(9) . .
C9 C10 C14 126.5(10) . .
C10 C11 C12 125.3(9) . .
C10 C11 C11 105.4(6) . 9
C12 C11 C11 128.5(6) . 9
C11 C12 C13 118.3(10) . .
C8 C13 C12 117.7(12) . .
C10 C14 C10 111.8(7) 10_665 9
C10 C14 C10 97.8(9) 10_665 4_665
C10 C14 C10 119.6(7) 9 4_665
C10 C14 C10 119.6(7) 10_665 .
C10 C14 C10 97.8(9) 9 .
C10 C14 C10 111.8(7) 4_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O3 2.0239(10) .
In1 O2 2.072(7) 18_655
In1 O2 2.072(7) 3_655
In1 O1 2.154(6) 16
In1 O1 2.154(6) .
In1 O4 2.205(7) .
O1 C1 1.280(11) .
O2 C1 1.199(12) .
O2 In1 2.072(7) 14_665
O3 In1 2.0240(10) 3_655
O3 In1 2.0240(10) 14_665
C1 C2 1.548(13) .
C2 C7 1.320(13) .
C2 C3 1.327(13) .
C3 C4 1.358(11) .
C4 C5 1.386(13) .
C5 C6 1.363(13) .
C5 C8 1.596(12) .
C6 C7 1.405(11) .
C8 C13 1.412(11) .
C8 C9 1.477(10) .
C9 C10 1.354(9) .
C10 C11 1.331(9) .
C10 C14 1.415(9) .
C11 C12 1.392(10) .
C11 C11 1.419(15) 9
C12 C13 1.453(11) .
C14 C10 1.415(9) 10_665
C14 C10 1.415(9) 9
C14 C10 1.415(9) 4_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 -0.004 -0.006 -0.003 23549 6468 ' '
