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_1571467
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -22.00  69.00   1.00    1.00    --    0.00  57.00-180.00   91
  2  \w    -15.00  75.00   1.00    1.00    --   53.63 -57.00-180.00   90
  3  \w     74.00 123.00   1.00    1.00    --   53.63  57.00 -60.00   49
  4  \w     95.00 121.00   1.00    1.00    --   53.63  57.00 -30.00   26
  5  \w     85.00 177.00   1.00    1.00    --  107.26  50.00 150.00   92
  6  \w    141.00 178.00   1.00    1.00    --  107.26 111.00 -30.00   37
  7  \w     50.00  91.00   1.00    1.00    --  107.26-111.00 -30.00   41
  8  \w     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       '\w 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/[\s^2^(Fo^2^)+(0.0225P)^2^+3.8072P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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
;