A large room-temperature entropy change in a new hybrid ferroelastic with an unconventional bond-switching mechanism.
Xu, Wei-Jian; Zeng, Ying; Yuan, Wei; Zhang, Wei-Xiong; Chen, Xiao-Ming; Chemical communications (Cambridge, England) 56 (2020) 10054–10057; doi:10.1039/d0cc04092d

data_7126928
_publ_section_title
;
 A large room-temperature entropy change in a new hybrid ferroelastic with
 an unconventional bond-switching mechanism.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10054
_journal_page_last               10057
_journal_paper_doi               10.1039/d0cc04092d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '0.5(C12 H4 Co2 N12 Na2 O2), 2(C3 H11 N2)'
_chemical_formula_sum            'C12 H24 Co N10 Na O'
_chemical_formula_weight         406.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4803(3)
_cell_length_b                   12.4172(9)
_cell_length_c                   9.5901(6)
_cell_measurement_reflns_used    2845
_cell_measurement_temperature    333(2)
_cell_measurement_theta_max      30.3020
_cell_measurement_theta_min      2.6750
_cell_volume                     1009.85(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      333(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_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  0.0522
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4491
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.968
_diffrn_reflns_theta_min         2.684
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1100
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0494
_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^)+(0.1025P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                929
_reflns_number_total             1100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04092d2.cif
_cod_data_source_block           TMC-2_333K
_cod_depositor_comments
'Adding full bibliography for 7126928--7126929.cif.'
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               7126928
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   1.671
_shelx_estimated_absorpt_t_min   0.638
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 N4-C4
 1.481 with sigma of 0.002
 C6-C4
 2.451 with sigma of 0.002
 C4-C5
 2.352 with sigma of 0.002
 C6-C5
 2.455 with sigma of 0.002
 C5-N4
 1.459 with sigma of 0.005
 N4-C6
 1.481 with sigma of 0.002
 N4-N5
 1.481 with sigma of 0.002
 N5-C4
 2.451 with sigma of 0.002
 C6-N5
 2.451 with sigma of 0.002
 C5-N5
 2.352 with sigma of 0.002
3. Others
 Fixed Sof: Na1(0.25) N4(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) N5(0.5)
 H5D(0.5) H5E(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 H6C(0.5) O1(0.25) H1A(0.25) H1B(0.25)
4.a Riding coordinates:
 C5(H5A,H5B,H5C), N5(H5D,H5E), C4(H4A,H4B,H4C)
4.b Rotating group:
 O1(H1A,H1B)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              82335
_shelx_hkl_checksum              31871
_olex2_submission_special_instructions 'No special instructions were received'