#------------------------------------------------------------------------------
#$Date: 2024-08-05 23:09:35 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571467.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_1571467
loop_
_publ_author_name
'Liu, Zhanning'
'Xing, Chengyong'
'Wu, Shaowen'
'Ma, Min'
'Tian, Jian'
_publ_section_title
;
 Biphenyl tetracarboxylic acid-based metal-organic frameworks: a case of
 topology-dependent thermal expansion.
;
_journal_issue                   14
_journal_name_full               'Materials horizons'
_journal_page_first              3345
_journal_page_last               3351
_journal_paper_doi               10.1039/d3mh02185h
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         '0.13(C64 H24 In8 O40)'
_chemical_formula_sum            'C8 H3 In O5'
_chemical_formula_weight         293.92
_chemical_name_systematic        InOF-1_250K
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2jf7gp
_audit_creation_date             2024-04-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4763(3)
_cell_length_b                   15.4763(3)
_cell_length_c                   12.3336(3)
_cell_measurement_reflns_used    2246
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      70.1360
_cell_measurement_theta_min      4.5810
_cell_volume                     2954.09(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  69.00   1.00    1.00    --    0.00  57.00-180.00   91
  2  ω    -15.00  75.00   1.00    1.00    --   53.63 -57.00-180.00   90
  3  ω     74.00 123.00   1.00    1.00    --   53.63  57.00 -60.00   49
  4  ω     95.00 121.00   1.00    1.00    --   53.63  57.00 -30.00   26
  5  ω     85.00 177.00   1.00    1.00    --  107.26  50.00 150.00   92
  6  ω    141.00 178.00   1.00    1.00    --  107.26 111.00 -30.00   37
  7  ω     50.00  91.00   1.00    1.00    --  107.26-111.00 -30.00   41
  8  ω     49.00 112.00   1.00    1.00    --  107.26 -63.00  90.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2864
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.615
_diffrn_reflns_theta_min         4.584
_exptl_absorpt_coefficient_mu    12.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_preparation       'hydrothermal reaction'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.387(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0180
_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)+(0.0225P)²+3.8072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0515
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                1361
_reflns_number_total             1395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3mh02185h2.cif
_cod_data_source_block           inof-1_250k
_cod_depositor_comments
'Adding full bibliography for 1571464--1571469.cif.'
_cod_original_cell_volume        2954.09(13)
_cod_database_code               1571467
_shelx_shelxl_version_number     2016/6
_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_max   0.468
_shelx_estimated_absorpt_t_min   0.361
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.613(19)
 0.387(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.18701(2) 0.18701(2) 0.000000 0.01158(12) Uani 1 2 d S T P . .
O1 O 0.29188(19) 0.0945(2) 0.0066(3) 0.0261(7) Uani 1 1 d . . . . .
O3 O 0.2540(4) 0.250000 0.125000 0.0272(9) Uani 1 2 d S T P . .
O2 O 0.1120(3) 0.1176(3) 0.1147(2) 0.0250(7) Uani 1 1 d . . . . .
C5 C 0.3625(3) 0.0849(3) -0.0409(4) 0.0206(10) Uani 1 1 d . . . . .
C4 C 0.500000 0.000000 -0.0379(5) 0.0250(14) Uani 1 2 d S T P . .
H4 H 0.499998 -0.000002 -0.113340 0.030 Uiso 1 2 calc RS T P . .
C3 C 0.4331(3) 0.0387(3) 0.0190(4) 0.0242(12) Uani 1 1 d . . . . .
C2 C 0.4323(3) 0.0363(3) 0.1317(4) 0.0264(13) Uani 1 1 d . . . . .
H2 H 0.385519 0.059512 0.169011 0.032 Uiso 1 1 calc R . . . .
C1 C 0.500000 0.000000 0.1895(5) 0.0273(14) Uani 1 2 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'
In In 0.0822 5.0449 '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'
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
_geom_angle_publ_flag
O1 In1 O1 172.81(18) 7 . ?
O3 In1 O1 90.34(14) 10_544 . ?
O3 In1 O1 90.34(14) . 7 ?
O3 In1 O1 84.79(15) 10_544 7 ?
O3 In1 O1 84.79(15) . . ?
O3 In1 O3 94.64(16) . 10_544 ?
O3 In1 O2 173.84(10) 10_544 . ?
O3 In1 O2 90.88(11) 10_544 7 ?
O3 In1 O2 90.88(11) . . ?
O3 In1 O2 173.84(10) . 7 ?
O2 In1 O1 92.46(16) 7 . ?
O2 In1 O1 92.46(16) . 7 ?
O2 In1 O1 92.89(16) 7 7 ?
O2 In1 O1 92.89(16) . . ?
O2 In1 O2 83.74(16) . 7 ?
C5 O1 In1 135.9(3) . . ?
In1 O3 In1 120.8(3) 4 . ?
C5 O2 In1 131.9(3) 4 . ?
O1 C5 O2 126.8(4) . 10_544 ?
O1 C5 C3 117.6(4) . . ?
O2 C5 C3 115.6(4) 10_544 . ?
C3 C4 C3 119.2(5) . 3_655 ?
C4 C3 C5 120.0(4) . . ?
C4 C3 C2 120.0(4) . . ?
C2 C3 C5 119.9(4) . . ?
C1 C2 C3 121.2(4) . . ?
C2 C1 C2 118.1(6) 3_655 . ?
C2 C1 C1 120.9(3) . 15_545 ?
C2 C1 C1 120.9(3) 3_655 15_545 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.165(3) . ?
In1 O1 2.165(3) 7 ?
In1 O3 2.098(3) . ?
In1 O3 2.098(3) 10_544 ?
In1 O2 2.122(3) 7 ?
In1 O2 2.122(3) . ?
O1 C5 1.250(5) . ?
O2 C5 1.275(6) 4 ?
C5 C3 1.499(6) . ?
C4 C3 1.387(5) . ?
C4 C3 1.387(5) 3_655 ?
C3 C2 1.391(6) . ?
C2 C1 1.386(6) . ?
C1 C1 1.492(11) 15_545 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.613(19)
2 0.387(19)
