Red-light emission and dielectric reversible duple opto-electronic switches in a hybrid multifunctional material: (2-methylimidazolium)MnCl3(H2O)
Guo, Qiang; Zhang, Wan-Ying; Chen, Cheng; Ye, Qiong; Fu, Da-Wei; Journal of Materials Chemistry C 5 (2017) 5458–; doi:10.1039/C7TC01520H

data_7236780
_publ_section_title
;
 Red-light emission and dielectric reversible duple opto-electronic
 switches in a hybrid multifunctional material:
 (2-methylimidazolium)MnCl3(H2O)
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5458
_journal_paper_doi               10.1039/C7TC01520H
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C4 H9 Cl3 Mn N2 O'
_chemical_formula_weight         262.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-12 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.862(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   26.896(3)
_cell_length_b                   14.523(3)
_cell_length_c                   7.2525(10)
_cell_measurement_reflns_used    6337
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     2826.5(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18039
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_refine_diff_density_max         2.495
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.1015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+352.2365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3216
_refine_ls_wR_factor_ref         0.3425
_reflns_number_gt                2204
_reflns_number_total             3337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc01520h2.cif
_cod_data_source_block           3
_cod_original_cell_volume        2826.4(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7236780