Hydrogen-bond engineering induced ferroelastic phase transition in copper-based organic-inorganic hybrid thermochromic materials.
Deng, Xin; Zhou, Lin; Yan, Xin; Wang, Yan-Juan; Yang, Wen-Li; Lv, Hui-Peng; Tang, Yuan-Yuan; Chemical communications (Cambridge, England) 60 (2024) 14766–14769; doi:10.1039/d4cc04373a

data_7133908
_publ_section_title
;
 Hydrogen-bond engineering induced ferroelastic phase transition in
 copper-based organic-inorganic hybrid thermochromic materials.
;
_journal_issue                   99
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14766
_journal_page_last               14769
_journal_paper_doi               10.1039/d4cc04373a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Cl4 Cu, 2(C6 H9 N2)'
_chemical_formula_sum            'C12 H18 Cl4 Cu N4'
_chemical_formula_weight         423.659
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2kwhts
_audit_creation_date             2024-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-10-19 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3689(18)
_cell_length_b                   12.3269(11)
_cell_length_c                   14.343(3)
_cell_measurement_reflns_used    2772
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4330
_cell_measurement_theta_min      2.5020
_cell_volume                     1846.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9780
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9780
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14849
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9780
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             864.139
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.7337
_refine_diff_density_min         -0.8522
_refine_diff_density_rms         0.1348
_refine_ls_d_res_high            0.7114
_refine_ls_d_res_low             7.9687
_refine_ls_goodness_of_fit_ref   1.0808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0808
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+3.0386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                1628
_reflns_number_total             2620
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc04373a2.cif
_cod_data_source_block           LYL_220916_1(230309)_R
_cod_depositor_comments
'Adding full bibliography for 7133906--7133908.cif.'
_cod_database_code               7133908
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1a), C2(H2), C5(H5)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c)
;
_olex2_submission_special_instructions 'No special instructions were received'