Inducing piezoelectric behavior in a copper iodide cubane cluster-based metal-organic framework <i>via</i> linker engineering.
Panda, Sankalpa N.; Pradhan, Prabhanjan; Nath, Satyapriya; Mohapatra, Jeebanjyoti; Patra, Biplab K.; Biswal, Bishnu P.; Chemical communications (Cambridge, England) 61 (2025) 2536–2539; doi:10.1039/d4cc05965d

data_1573616
_publ_section_title
;
 Inducing piezoelectric behavior in a copper iodide cubane cluster-based
 metal-organic framework <i>via</i> linker engineering.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2536
_journal_page_last               2539
_journal_paper_doi               10.1039/d4cc05965d
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C2 H5 Cu I N'
_chemical_formula_sum            'C2 H5 Cu I N'
_chemical_formula_weight         233.52
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_symmetry_Int_Tables_number      180
_audit_creation_date             2024-09-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2024-10-26 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   17.5937(5)
_cell_length_b                   17.5937(5)
_cell_length_c                   7.3368(2)
_cell_measurement_reflns_used    7466
_cell_measurement_temperature    113(19)
_cell_measurement_theta_max      77.5420
_cell_measurement_theta_min      5.7740
_cell_volume                     1966.76(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9753
_diffrn_measured_fraction_theta_max 0.9753
_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   -104.00 -33.00   0.50    0.86    --  -38.50 150.00 119.00  142
  2  \w    -46.00 -17.00   0.50    0.86    --  -38.50 122.00 -42.00   58
  3  \w     40.00 116.00   0.50    0.86    --   49.56-150.00  74.00  152
  4  \w    102.00 160.00   0.50    3.47    --  107.46 150.00 119.00  116
  5  \w    103.00 158.00   0.50    3.47    --  107.46 122.00 -42.00  110
  6  \w    -41.00  27.00   0.50    0.86    --  -38.50  37.00-180.00  136
  7  \w     40.00 110.00   0.50    3.47    --  107.46 -30.00   0.00  140
  8  \w     43.00  96.00   0.50    3.47    --  107.46 -94.00  30.00  106
  9  \w     72.00 106.00   0.50    3.47    --  107.46 -94.00  60.00   68
 10  \w    127.00 164.00   0.50    3.47    --  107.46  77.00 -60.00   74
 11  \w     81.00 107.00   0.50    3.47    --  107.46-122.00-123.00   52
 12  \w    103.00 172.00   0.50    3.47    --  107.46  45.00 150.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0134627000
_diffrn_orient_matrix_UB_12      -0.0800225000
_diffrn_orient_matrix_UB_13      0.0030069000
_diffrn_orient_matrix_UB_21      -0.0997343000
_diffrn_orient_matrix_UB_22      -0.0613676000
_diffrn_orient_matrix_UB_23      0.0213661000
_diffrn_orient_matrix_UB_31      -0.0100457000
_diffrn_orient_matrix_UB_32      -0.0074741000
_diffrn_orient_matrix_UB_33      -0.2088422000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7796
_diffrn_reflns_theta_full        77.7445
_diffrn_reflns_theta_max         77.74
_diffrn_reflns_theta_min         5.03
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    40.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colorless'
_exptl_crystal_density_diffrn    2.3658
_exptl_crystal_description       block
_exptl_crystal_F_000             1249.9958
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.2598
_refine_diff_density_min         -2.0084
_refine_diff_density_rms         0.4456
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.032(15)
_refine_ls_d_res_high            0.7889
_refine_ls_d_res_low             8.7968
_refine_ls_goodness_of_fit_ref   1.0015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0015
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1331P)^2^+34.7206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.965
_reflns_limit_h_max              19
_reflns_limit_h_min              -18
_reflns_limit_k_max              11
_reflns_limit_k_min              -10
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_gt                1380
_reflns_number_total             1384
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc05965d2.cif
_cod_data_source_block           Cu4I4(Pip)2
_cod_depositor_comments          'Adding full bibliography for 1573616.cif.'
_cod_original_sg_symbol_Hall     ' P 62 2 (x,y,z+1/3)'
_cod_database_code               1573616
_chemical_oxdiff_formula         'C H N I Cu'
_diffrn_oxdiff_digest_frames
;
012250d15385701d61bc02500d0e734c2b0002735b2
;
_diffrn_oxdiff_digest_hkl
;
012ca85d6f6c17fe1cf3cc57e1dfa6dfc53926
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C4(H4a,H4b)
;
_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 18.692
_oxdiff_exptl_absorpt_empirical_full_min 0.456