Thermally responsive morphological change of layered coordination polymer induced by disordering/ordering of flexible alkyl chains
Omoto, Kenichiro; Aoyama, Shota; Galica, Tomasz; Nishibori, Eiji; Katao, Shohei; Yasuhara, Kazuma; Rapenne, Gwenael; Dalton Transactions  (2022) –; doi:10.1039/D2DT03142F

data_7711668
_publ_section_title
;
 Thermally responsive morphological change of layered coordination polymer
 induced by disordering/ordering of flexible alkyl chains
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03142F
_journal_year                    2022
_chemical_formula_moiety         'C26 H44 O7 Zn'
_chemical_formula_sum            'C26 H44 O7 Zn'
_chemical_formula_weight         533.98
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-15 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                82.319(6)
_cell_angle_beta                 89.523(6)
_cell_angle_gamma                68.639(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0069(3)
_cell_length_b                   9.7526(4)
_cell_length_c                   18.8575(9)
_cell_measurement_reflns_used    14900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.26
_cell_volume                     1357.78(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22744
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.648
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.2165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4588
_reflns_number_total             6215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03142f3.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1357.77(11)
_cod_database_code               7711668
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.834
_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. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 Zn1-H7
 2.682282 with sigma of 0.02
 C26-H7
 1.854754 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C9(H9A,H9B), C11(H11A,H11B), C14(H14A,H14B),
 C22(H22A,H22B), C13(H13A,H13B), C16(H16A,H16B), C20(H20A,H20B), C18(H18A,H18B),
  C21(H21A,H21B), C15(H15A,H15B), C19(H19A,H19B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6A), C2(H2)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
3.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_shelx_res_checksum              91009
_olex2_submission_special_instructions 'No special instructions were received'