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_7061139
_publ_section_title
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 A novel organic--inorganic hybrid phase transition compound based on
 4-ethylmorpholine with switchable dielectric and luminescent properties
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_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 Co, 2(C6 H14 N O)'
_chemical_formula_sum            'C12 H28 Cl4 Co N2 O2'
_chemical_formula_weight         433.112
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-26
_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                89.486(3)
_cell_angle_beta                 79.688(3)
_cell_angle_gamma                84.884(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2361(4)
_cell_length_b                   10.4179(4)
_cell_length_c                   12.0049(5)
_cell_measurement_reflns_used    6633
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.52
_cell_volume                     1009.35(8)
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.9941
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0169
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.9941
_diffrn_reflns_Laue_measured_fraction_max 0.9941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16224
_diffrn_reflns_point_group_measured_fraction_full 0.9941
_diffrn_reflns_point_group_measured_fraction_max 0.9941
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             452.033
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.4265
_refine_diff_density_min         -0.3012
_refine_diff_density_rms         0.0445
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.8229
_refine_ls_extinction_coef       0.0294(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0511
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0511
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.4241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3179
_reflns_number_total             3534
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj05074e2.cif
_cod_data_source_block           co1
_cod_depositor_comments
'Adding full bibliography for 7061137--7061139.cif.'
_cod_database_code               7061139
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
__vrf_plat926_co1
;
PROBLEM: Reported and Calculated   R1 Differ by .........    -0.0067 Check.
RESPONSE: Due to the application of extinction correction, the R1 value will be reduced to 2.56%, resulting in different reporting and calculation of R1.
;
__vrf_plat927_co1
;
PROBLEM: Reported and Calculated  wR2 Differ by .........    -0.0113 Check.
RESPONSE: Due to the application of extinction correction, the R1 value will be reduced to 2.56%, resulting in different reporting and calculation of wR2.
;