Manganese Halide Hybrids with Reversible Luminous Color and Application for White Light-emitting Diode
Fu, Hanmei; Jiang, Chunli; Luo, Chunhua; Lin, Hechun; Peng, Hui; CrystEngComm  (2022) –; doi:10.1039/D2CE00883A

data_7245417
_publ_section_title
;
 Manganese Halide Hybrids with Reversible Luminous Color and Application
 for White Light-emitting Diode
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00883A
_journal_year                    2022
_chemical_formula_moiety         '2(C5 H8 N2), Cl4 Mn'
_chemical_formula_sum            'C10 H16 Cl4 Mn N4'
_chemical_formula_weight         389.01
_chemical_name_systematic        '(1-Ethylimidazolium)2 MnCl4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-17 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.888(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3355(6)
_cell_length_b                   7.8283(3)
_cell_length_c                   16.6774(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      3.32
_cell_volume                     1738.81(13)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16899
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        66.715
_diffrn_reflns_theta_max         66.715
_diffrn_reflns_theta_min         3.318
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.769
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_refine_diff_density_max         0.564
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.215
_refine_ls_abs_structure_details
;
 Flack x determined using 2053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                5110
_reflns_number_total             5996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00883a2.cif
_cod_data_source_block           171115HSD_JCL_0m_c
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7245417
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              60548
_shelx_hkl_checksum              82165