Dielectric and optical properties of a new organic–inorganic hybrid phase transition material
Zhang, Yinan; Cai, Zhuoer; Zhang, Xinyi; Xiao, Shiyue; Liu, Xianmin; Zhao, Yingyi; Hua, Xiu-Ni; Sun, Baiwang; CrystEngComm 25 (2023) 4284–4289; doi:10.1039/D3CE00454F

data_7246929
_publ_section_title
;
 Dielectric and optical properties of a new organic--inorganic hybrid
 phase transition material
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4284
_journal_page_last               4289
_journal_paper_doi               10.1039/D3CE00454F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(Cl2 Mn0.5), C14 H34 Cl2 N2'
_chemical_formula_sum            'C14 H34 Cl6 Mn N2'
_chemical_formula_weight         498.07
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-04-05
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2031(9)
_cell_length_b                   9.2031(9)
_cell_length_c                   14.662(2)
_cell_measurement_reflns_used    2132
_cell_measurement_temperature    340.0
_cell_measurement_theta_max      21.330
_cell_measurement_theta_min      3.131
_cell_volume                     1241.8(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      340.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8388
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.779
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0643 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.8477.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       cube
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.400
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         730
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3186
_refine_ls_wR_factor_ref         0.3564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                457
_reflns_number_total             730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00454f2.cif
_cod_data_source_block           316mncl2340k_0m
_cod_depositor_comments
'Adding full bibliography for 7246928--7246929.cif.'
_cod_original_cell_volume        1241.8(3)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               7246929
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 11(10)
 -10(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1-N1 = N1-C3
 1.47 with sigma of 0.02
 C3-N1 = N1-C5
 1.47 with sigma of 0.02
 C5-N1 = N1-C7
 1.47 with sigma of 0.02
 C7-N1 = N1-C1
 1.47 with sigma of 0.02
 C3-N1 = N1-C7
 1.47 with sigma of 0.02
 C5-N1 = N1-C1
 1.47 with sigma of 0.02
 C2-C1 = C4-C3 = C6-C5
 1.56 with sigma of 0.01
 Cl2-C7
 1.73 with sigma of 0.02
 C5-C7
 2.401 with sigma of 0.04
 C1-C3
 2.401 with sigma of 0.04
 C3-C7
 2.401 with sigma of 0.04
 C3-C5
 2.401 with sigma of 0.04
 C7-C1
 2.401 with sigma of 0.04
 C5-C1
 2.401 with sigma of 0.04
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C5 \\sim C3 \\sim C7 \\sim C2 \\sim C6 \\sim C4 \\sim Cl2:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
7. Others
 Fixed Sof: N1(0.25) C1(0.25) H1A(0.25) H1B(0.25) C4(0.25) H4A(0.25) H4B(0.25)
 H4C(0.25) C2(0.25) H2A(0.25) H2B(0.25) H2C(0.25) C3(0.25) H3A(0.25) H3B(0.25)
 C7(0.25) H7A(0.25) H7B(0.25) C5(0.25) H5A(0.25) H5B(0.25) Cl2(0.25) C6(0.25)
 H6A(0.25) H6B(0.25) H6C(0.25)
8.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C7(H7A,H7B), C5(H5A,H5B)
8.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3