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_1571469
_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         'C8 H3 In O5'
_chemical_formula_sum            'C8 H3 In O5'
_chemical_formula_weight         293.92
_chemical_name_systematic        InOF-1_300K
_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
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2jf7hq
_audit_creation_date             2024-04-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-05 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                   15.47320(14)
_cell_length_b                   15.47320(14)
_cell_length_c                   12.33240(17)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    300.10(18)
_cell_measurement_theta_max      70.5760
_cell_measurement_theta_min      4.5790
_cell_volume                     2952.62(6)
_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_environment      air
_diffrn_ambient_temperature      300.10(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_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  57.00-180.00   91
  2  \w     17.00  61.00   1.00    1.00    --   53.63 -99.00   0.00   44
  3  \w     32.00 118.00   1.00    1.00    --   53.63  57.00-180.00   86
  4  \w     48.00 104.00   1.00    1.00    --  107.26-111.00-120.00   56
  5  \w    114.00 177.00   1.00    1.00    --  107.26  50.00-180.00   63
  6  \w    105.00 130.00   1.00    1.00    --  107.26 -50.00  30.00   25
  7  \w     41.00  94.00   1.00    1.00    --  107.26-111.00  60.00   53
  8  \w     37.00  92.00   1.00    1.00    --  107.26 -50.00  30.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0607993000
_diffrn_orient_matrix_UB_12      -0.0785172000
_diffrn_orient_matrix_UB_13      -0.0075498000
_diffrn_orient_matrix_UB_21      -0.0738261000
_diffrn_orient_matrix_UB_22      -0.0595146000
_diffrn_orient_matrix_UB_23      0.0380941000
_diffrn_orient_matrix_UB_31      -0.0274833000
_diffrn_orient_matrix_UB_32      -0.0140149000
_diffrn_orient_matrix_UB_33      -0.1188047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2777
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.379
_diffrn_reflns_theta_min         4.585
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69537
_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         0.471
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0226
_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^)+(0.0342P)^2^+3.0196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1344
_reflns_number_total             1388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh02185h2.cif
_cod_data_source_block           InOF-1_300K
_cod_depositor_comments
'Adding full bibliography for 1571464--1571469.cif.'
_cod_original_cell_volume        2952.62(7)
_cod_database_code               1571469
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N In'
_shelx_estimated_absorpt_t_max   0.468
_shelx_estimated_absorpt_t_min   0.361
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.62(2)
 0.38(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4)
;
_olex2_date_sample_data_collection 2021-01-15
_olex2_exptl_crystal_mounting_method ' '
_olex2_submission_original_sample_id InOF-1_300K
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.780