Biphenyl tetracarboxylic acid-based metal-organic frameworks: a case of topology-dependent thermal expansion.
Liu, Zhanning; Xing, Chengyong; Wu, Shaowen; Ma, Min; Tian, Jian; Materials horizons 11 (2024) 3345–3351; doi:10.1039/d3mh02185h

data_1571465
_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_200K
_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.cc2jf7fn
_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                   15.4791(2)
_cell_length_b                   15.4791(2)
_cell_length_c                   12.3348(3)
_cell_measurement_reflns_used    2202
_cell_measurement_temperature    200.06(10)
_cell_measurement_theta_max      70.6130
_cell_measurement_theta_min      4.5730
_cell_volume                     2955.45(9)
_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      200
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -22.00  69.00   1.00    1.00    --    0.00  57.00-120.00   91
  2  \w     78.00 111.00   1.00    1.00    --   53.63-125.00-150.00   33
  3  \w     25.00  88.00   1.00    1.00    --   53.63-125.00-180.00   63
  4  \w     72.00 116.00   1.00    1.00    --   53.63  57.00-150.00   44
  5  \w     82.00 107.00   1.00    1.00    --  107.26  38.00-180.00   25
  6  \w    102.00 155.00   1.00    1.00    --  107.26 111.00  60.00   53
  7  \w    106.00 132.00   1.00    1.00    --  107.26 111.00  90.00   26
  8  \w    152.00 178.00   1.00    1.00    --  107.26  38.00-180.00   26
  9  \w     67.00 117.00   1.00    1.00    --  107.26 -63.00 -90.00   50
 10  \w    109.00 178.00   1.00    1.00    --  107.26 111.00   0.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.597
_diffrn_reflns_theta_min         4.584
_exptl_absorpt_coefficient_mu    12.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62990
_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    1.321
_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
_exptl_crystal_size_min          0
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0217
_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/[\s^2^(Fo^2^)+(0.0324P)^2^+5.7490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.697
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                1335
_reflns_number_total             1374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh02185h2.cif
_cod_data_source_block           inof-1_200k
_cod_depositor_comments
'Adding full bibliography for 1571464--1571469.cif.'
_cod_original_cell_volume        2955.45(12)
_cod_database_code               1571465
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   0.361
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.58(2)
 0.42(2)
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
;