Organic cation conformational flexibility governs mechanical response in organic-inorganic hybrid materials.
Yang, Ya-Wen; Xu, Ke; Zhou, Zi-Ning; Jin, Ming-Liang; Tsunashima, Ryo; Nakamura, Takayoshi; Chai, Chao-Yang; Ye, Qiong; Chemical science  (2025) –; doi:10.1039/d5sc06333g

data_1576304
_publ_section_title
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 Organic cation conformational flexibility governs mechanical response in
 organic-inorganic hybrid materials.
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_journal_name_full               'Chemical science'
_journal_paper_doi               10.1039/d5sc06333g
_journal_year                    2025
_chemical_formula_moiety         'I3 Pb, C5 H12 N O'
_chemical_formula_sum            'C5 H12 I3 N O Pb'
_chemical_formula_weight         690.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-26
_audit_creation_method
;

Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2025-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.123(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1428(8)
_cell_length_b                   16.2302(14)
_cell_length_c                   8.0944(5)
_cell_measurement_reflns_used    2296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.984
_cell_measurement_theta_min      2.04
_cell_volume                     1329.05(18)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7546
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.984
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    19.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_refine_diff_density_max         2.749
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.318
_refine_ls_extinction_coef       0.00321(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+3.5091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1813
_reflns_number_total             2296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06333g9.cif
_cod_data_source_block           1
_cod_database_code               1576304
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-C5
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(I002) \\sim Ueq, Uanis(I004) \\sim Ueq, Uanis(I003) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(Pb01) \\sim Ueq, Uanis(I003) \\sim Ueq, Uanis(I004) \\sim Ueq,
Uanis(I002) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1) = Uanis(N1) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C5) =
Uanis(O1)
4.a Ternary CH refined with riding coordinates:
 C4(H4)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C1(H1C,H1D), C3(H3A,H3B)
4.c Tetrahedral OH refined with riding coordinates:
 O1(H1)
;
_shelx_res_checksum              67632
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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