Ferromagnetic and plastically deformable organic-inorganic hybrid crystal: (C<sub>7</sub>H<sub>9</sub>NH<sub>3</sub>)<sub>2</sub>CuCl<sub>4</sub>.
Kusumoto, Sotaro; Nagasawa, Sakura; Suzuki, Ryo; Tachibana, Masaru; Tsuji, Yuta; Zenno, Hikaru; Nakashima, Yuto; Hayami, Shinya; Kim, Yang; Koide, Yoshihiro; Chemical communications (Cambridge, England) 61 (2025) 10303–10306; doi:10.1039/d5cc02170g

data_7134677
_publ_section_title
;
 Ferromagnetic and plastically deformable organic-inorganic hybrid
 crystal:
 (C<sub>7</sub>H<sub>9</sub>NH<sub>3</sub>)<sub>2</sub>CuCl<sub>4</sub>.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10303
_journal_page_last               10306
_journal_paper_doi               10.1039/d5cc02170g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '2(Cl2 Cu0.5), 2(C7 H18 N)'
_chemical_formula_sum            'C14 H36 Cl4 Cu N2'
_chemical_formula_weight         437.79
_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   geom
_audit_creation_date             2024-12-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-04-17 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.906(3)
_cell_angle_beta                 91.564(3)
_cell_angle_gamma                90.184(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1278(2)
_cell_length_b                   7.5000(2)
_cell_length_c                   20.0179(7)
_cell_measurement_reflns_used    7363
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.6580
_cell_measurement_theta_min      3.0780
_cell_volume                     1061.94(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -8.00  78.00   0.50    2.00    --    5.49  57.00-180.00  172
  2  \w     -8.00  76.00   0.50    2.00    --    5.49  38.00 -30.00  168
  3  \w     -7.00  78.00   0.50    2.00    --    5.49  57.00  60.00  170
  4  \w     -1.00  25.00   0.50    2.00    --    5.49 -99.00  30.00   52
  5  \w    -11.00  14.00   0.50    2.00    --    5.49 -99.00 -90.00   50
  6  \w      0.00  27.00   0.50    2.00    --    5.49 -99.00-150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11794
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.816
_diffrn_reflns_theta_min         3.010
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       plate
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0588P)^2^+0.5164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4220
_reflns_number_total             5187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02170g4.cif
_cod_data_source_block           240326_cuclc7_autored
_cod_depositor_comments
'Adding full bibliography for 7134677--7134678.cif.'
_cod_database_code               7134677
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2D,H2E), C8(H8A,H8B), C1(H1D,H1E), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,
 H13B), C9(H9A,H9B), C4(H4A,H4B), C12(H12A,H12B), C10(H10A,H10B), C5(H5A,H5B),
 C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              60789
_shelx_hkl_checksum              87223
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;