Thermoresponsive Organic Inclusion Compounds: Modification of Thermal Expansion Behavior by Simple Guest Replacement
Engel, Emile R.; Smith, Vincent J.; Bezuidenhout, Charl X.; Barbour, Leonard J.; Chemistry of Materials 28 (2016) 5073–; doi:10.1021/acs.chemmater.6b01916

data_4003277
_publ_section_title
;
 Thermoresponsive Organic Inclusion Compounds: Modification of Thermal
 Expansion Behavior by Simple Guest Replacement
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5073
_journal_paper_doi               10.1021/acs.chemmater.6b01916
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C12 H24 O6, 2(C H3 I)'
_chemical_formula_sum            'C14 H30 I2 O6'
_chemical_formula_weight         548.18
_chemical_name_common            220K
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-06
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.033(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0319(5)
_cell_length_b                   8.6191(4)
_cell_length_c                   14.2860(7)
_cell_measurement_reflns_used    4105
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.39
_cell_volume                     1063.34(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'INCOATEC quazar mirrior optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8466
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.39
_diffrn_source                   'INCOATEC Mo micro source'
_diffrn_source_type              'Bruker APEX II DUO QUAZAR'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'symmetry-related measurements'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.9783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                2242
_reflns_number_total             2638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            3_220k.cif
_cod_data_source_block           c:\frames\guest\ere_18~1\work_2~3\220k
_cod_database_code               4003277
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3A(0.071) H3B(0.071) H7A(0.076) H7B(0.076) H7C(0.076) H4A(0.07)
 H4B(0.07) H5A(0.07) H5B(0.07) H2A(0.072) H2B(0.072) H1A(0.073) H1B(0.073)
 H6A(0.073) H6B(0.073)
 Fixed X: H3A(0.4867) H3B(0.4628) H7A(0.4591) H7B(0.3652) H7C(0.5264)
 H4A(0.7193) H4B(0.7419) H5A(0.9024) H5B(0.7493) H2A(0.2614) H2B(0.2196)
 H1A(0.0457) H1B(0.0897) H6A(0.8416) H6B(0.9949)
 Fixed Y: H3A(0.3615) H3B(0.5025) H7A(0.7575) H7B(0.6241) H7C(0.6798)
 H4A(0.5983) H4B(0.4507) H5A(0.668) H5B(0.7556) H2A(0.5942) H2B(0.4388)
 H1A(0.3679) H1B(0.5255) H6A(0.7682) H6B(0.676)
 Fixed Z: H3A(0.2517) H3B(0.1771) H7A(0.4377) H7B(0.4713) H7C(0.5421)
 H4A(0.2588) H4B(0.328) H5A(0.3988) H5B(0.402) H2A(0.2437) H2B(0.1818)
 H1A(0.2761) H1B(0.3355) H6A(0.5732) H6B(0.5757)
;
_olex2_submission_special_instructions 'No special instructions were received'