A novel organic–inorganic hybrid phase transition compound based on 4-ethylmorpholine with switchable dielectric and luminescent properties
Liu, Jing-Yuan; Ye, Si-Yu; Wan, Min; Wang, Yan-Ning; Tong, Liang; Chen, Li-Zhuang; New Journal of Chemistry 46 (2022) 1054–1059; doi:10.1039/D1NJ05074E

data_7061138
_publ_section_title
;
 A novel organic--inorganic hybrid phase transition compound based on
 4-ethylmorpholine with switchable dielectric and luminescent properties
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1054
_journal_page_last               1059
_journal_paper_doi               10.1039/D1NJ05074E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'Cl4 Mn, 2(C6 H14 N O)'
_chemical_formula_sum            'C12 H28 Cl4 Mn N2 O2'
_chemical_formula_weight         429.10
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-28 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                89.6020(10)
_cell_angle_beta                 79.5170(10)
_cell_angle_gamma                84.3770(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2737(12)
_cell_length_b                   10.4938(15)
_cell_length_c                   12.0521(17)
_cell_measurement_reflns_used    5882
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.52
_cell_volume                     1023.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.718
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0114(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0250P)^2^+0.6527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2906
_reflns_number_total             3600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05074e2.cif
_cod_data_source_block           mn
_cod_depositor_comments
'Adding full bibliography for 7061137--7061139.cif.'
_cod_database_code               7061138
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.853
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,
 H12B), C3(H3A,H3B), C7(H7A,H7B), C2(H2A,H2B), C9(H9A,H9B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              93890
_olex2_submission_special_instructions 'No special instructions were received'