A thermo-responsive structural switch and colossal anisotropic thermal expansion in a chiral organic solid.
Janiak, Agnieszka; Esterhuysen, Catharine; Barbour, Leonard J.; Chemical communications (Cambridge, England) 54 (2018) 3727–3730; doi:10.1039/c8cc00952j

data_7121413
_publ_section_title
;
 A thermo-responsive structural switch and colossal anisotropic thermal
 expansion in a chiral organic solid.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3727
_journal_page_last               3730
_journal_paper_doi               10.1039/c8cc00952j
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C42 H48 N6'
_chemical_formula_sum            'C42 H48 N6'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.5930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.7168(4)
_cell_length_b                   5.27830(10)
_cell_length_c                   22.8445(3)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.38
_cell_measurement_theta_min      2.76
_cell_volume                     3864.90(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.971
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_diffrn_reflns_limit_h_max       40
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_diffrn_reflns_point_group_measured_fraction_full 0.966
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_diffrn_reflns_theta_full        66.462
_diffrn_reflns_theta_max         66.462
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_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.086
_refine_diff_density_min         -0.166
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_refine_ls_abs_structure_details
;
 Flack x determined using 2521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6562
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0589P)^2^+0.6160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                6066
_reflns_number_total             6562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00952j2.cif
_cod_data_source_block           FormII_295K
_cod_depositor_comments
'Adding full bibliography for 7121409--7121413.cif.'
_cod_database_code               7121413
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              5423
_shelx_hkl_checksum              10932