Linker size dependent mechanical properties of di-imine based molecular crystals
Manoharan, Deepak; Ahmad, Shamim; Tothadi, Srinu; Emmerling, Franziska; Bhattacharya, Biswajit; Ghosh, Soumyajit; CrystEngComm 25 (2023) 6416–6423; doi:10.1039/D3CE00928A

data_7247602
_publ_section_title
;
 Linker size dependent mechanical properties of di-imine based molecular
 crystals
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6416
_journal_page_last               6423
_journal_paper_doi               10.1039/D3CE00928A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C17 H26 N O)'
_chemical_formula_sum            'C34 H52 N2 O2'
_chemical_formula_weight         520.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                87.297(5)
_cell_angle_beta                 78.914(5)
_cell_angle_gamma                89.006(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1433(12)
_cell_length_b                   11.0854(13)
_cell_length_c                   15.0978(18)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.05
_cell_volume                     1664.0(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69500
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.971
_diffrn_reflns_theta_min         2.046
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0888
_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^)+(0.1571P)^2^+0.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.3116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3969
_reflns_number_total             7087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00928a3.cif
_cod_data_source_block           bb2
_cod_depositor_comments
'Adding full bibliography for 7247601--7247604.cif.'
_cod_database_code               7247602
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C16(H16A,H16B), C34(H34A,H34B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C19(H19), C21(H21), C32(H32), C15(H15), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C),
 C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C29(H29A,H29B,
 H29C), C27(H27A,H27B,H27C), C14(H14A,H14B,H14C), C31(H31A,H31B,H31C), C12(H12A,
 H12B,H12C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              20493
_olex2_submission_special_instructions 'No special instructions were received'