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_7134678
_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         'Cl6 Sn, 2(C6 H16 N)'
_chemical_formula_sum            'C12 H32 Cl6 N2 Sn'
_chemical_formula_weight         535.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-28 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3494(5)
_cell_length_b                   7.3060(3)
_cell_length_c                   26.6362(13)
_cell_measurement_reflns_used    6755
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.9670
_cell_measurement_theta_min      3.2890
_cell_volume                     2403.24(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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    -33.00  11.00   0.50    0.38    --   -4.71   3.00  53.00   88
  2  \w    -18.00  44.00   0.50    0.38    --   -4.71  38.00 -90.00  124
  3  \w    -63.00  10.00   0.50    0.38    --   -4.71 -57.00-120.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0029954000
_diffrn_orient_matrix_UB_12      -0.0524090000
_diffrn_orient_matrix_UB_13      0.0108550000
_diffrn_orient_matrix_UB_21      -0.0046345000
_diffrn_orient_matrix_UB_22      0.0233079000
_diffrn_orient_matrix_UB_23      0.0243073000
_diffrn_orient_matrix_UB_31      -0.0969308000
_diffrn_orient_matrix_UB_32      -0.0027345000
_diffrn_orient_matrix_UB_33      -0.0008337000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13175
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.059
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+5.3635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2132
_reflns_number_total             2949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02170g4.cif
_cod_data_source_block           230913_sncl_c6_300
_cod_depositor_comments
'Adding full bibliography for 7134677--7134678.cif.'
_cod_database_code               7134678
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H O N Sn Cl'
_chemical_oxdiff_usercomment     300
_cell_oxdiff_angle_alpha         89.997(3)
_cell_oxdiff_angle_beta          90.015(3)
_cell_oxdiff_angle_gamma         90.001(3)
_cell_oxdiff_length_a            7.3058(2)
_cell_oxdiff_length_b            12.3521(4)
_cell_oxdiff_length_c            26.6312(9)
_cell_oxdiff_measurement_reflns_used 6755
_cell_oxdiff_volume              2403.25(14)
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.625
_diffrn_oxdiff_digest_hkl
;
4342907335796ff1ffb0b19d3daa0f8514ae26
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00E-C00B = C00F-C00E = C1-C00F = C2-C1 = C4-C2 = C009-C008 = C00A-C009 =
 C00C-C00A = C3-C00C = C5-C3
 1.51 with sigma of 0.01
 N007-C00B \\sim N007-C6
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.02
 C00B-C00E \\sim C6-C7
 with sigma of 0.02
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 N007-C00E \\sim N007-C7
 with sigma of 0.04
 C00E-C00F \\sim C7-C00G
 with sigma of 0.02
 C00F-C1 \\sim C00G-C1A
 with sigma of 0.02
 N006-C008 \\sim N006-C0
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 N006-C009 \\sim N006-C8
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.02
 C00C-C5 \\sim C00D-C5A
 with sigma of 0.04
 C00B-C00F \\sim C6-C00G
 with sigma of 0.04
 C00E-C1 \\sim C7-C1A
 with sigma of 0.04
 C00F-C2 \\sim C00G-C2A
 with sigma of 0.04
 C008-C009 \\sim C0-C8
 with sigma of 0.02
 C009-C00A \\sim C8-C9
 with sigma of 0.02
 C00A-C00C \\sim C9-C00D
 with sigma of 0.02
 C00C-C3 \\sim C00D-C3A
 with sigma of 0.02
 C008-C00A \\sim C0-C9
 with sigma of 0.04
 C009-C00C \\sim C8-C00D
 with sigma of 0.04
 C00A-C3 \\sim C9-C3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N007 \\sim C00B \\sim C00E \\sim C00F \\sim C1 \\sim C2 \\sim C4: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C5 \\sim C3 \\sim C00C \\sim C00A \\sim C009 \\sim C008 \\sim N006: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4 \\sim N007 \\sim C00B \\sim C6 \\sim C00E \\sim C7 \\sim C00F \\sim C00G
\\sim C1 \\sim C1A \\sim C2 \\sim C2A \\sim C4A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C8 \\sim N006 \\sim C008 \\sim C0 \\sim C009 \\sim C00A \\sim C9 \\sim C00C
\\sim C00D \\sim C3 \\sim C3A \\sim C5 \\sim C5A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N007 \\sim C00B \\sim C6 \\sim C00E \\sim C7 \\sim C00F \\sim C00G \\sim C1
\\sim C1A \\sim C2 \\sim C2A \\sim C4 \\sim C4A \\sim N006 \\sim C008 \\sim C0
\\sim C009 \\sim C8 \\sim C00A \\sim C9 \\sim C00C \\sim C00D \\sim C3 \\sim
C3A \\sim C5 \\sim C5A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 N007, C00B, C00E, C00F, C1, C2, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C3, C00C, C00A, C009, C008, N006
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C4A, C2A, C2, C1, C1A, C00G, C00F, C00E, C7, C6, C00B, N007
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, N006, C008, C0, C009, C00A, C9, C00C, C00D, C3, C3A, C5, C5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N007, C00B, C6, C00E, C7, C00F, C00G, C1, C1A, C2, C2A, C4, C4A, N006, C008,
 C0, C009, C8, C00A, C9, C00C, C00D, C3, C3A, C5, C5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(H00S)=Sof(H00Q)=Sof(H00R)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(C00G)=Sof(H00)=Sof(HB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=0.5*(1-FVAR(2))
 Sof(H00T)=Sof(H00V)=Sof(H00U)=Sof(C00B)=Sof(H00W)=Sof(H00X)=Sof(C00E)=
 Sof(H00Y)=Sof(H)=Sof(C00F)=Sof(H00Z)=Sof(HA)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=0.5*FVAR(2)
 Sof(H00A)=Sof(H00B)=Sof(H00C)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C00D)=Sof(H00O)=Sof(H00P)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=0.5*(1-FVAR(3))
 Sof(H00F)=Sof(H00D)=Sof(H00E)=Sof(C008)=Sof(H00G)=Sof(H00H)=Sof(C009)=
 Sof(H00I)=Sof(H00J)=Sof(C00A)=Sof(H00K)=Sof(H00L)=Sof(C00C)=Sof(H00M)=
 Sof(H00N)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=0.5*
 FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C008(H00G,H00H), C009(H00I,H00J), C00A(H00K,H00L), C00B(H00W,H00X), C00C(H00M,
 H00N), C00E(H00Y,H), C00F(H00Z,HA), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C6(H6A,H6B), C7(H7A,H7B), C00G(H00,HB), C1A(H1AA,H1AB), C2A(H2AA,H2AB), C0(H0A,
 H0B), C8(H8A,H8B), C9(H9A,H9B), C00D(H00O,H00P), C3A(H3AA,H3AB)
6.b Me refined with riding coordinates:
 N006(H00F,H00D,H00E), N007(H00T,H00V,H00U), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC)
6.c Idealised Me refined as rotating group:
 N006(H00A,H00B,H00C), N007(H00S,H00Q,H00R)
;
_shelx_res_checksum              24515
_shelx_hkl_checksum              66151
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.685