Highly Efficient Red-Light Emission in An Organic-Inorganic Hybrid Ferroelectrics: (Pyrrolidinium)MnCl3.
Zhang, Yi; Liao, Wei-Qiang; Fu, Da-Wei; Ye, Heng-Yun; Chen, Zhong-Ning; Xiong, Ren-Gen; Journal of the American Chemical Society  (2015) 150327131753005–; doi:10.1021/jacs.5b01680

data_4123540
_publ_section_title
;
 Highly Efficient Red-Light Emission in An Organic-Inorganic Hybrid
 Ferroelectrics: (Pyrrolidinium)MnCl3.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150327131753005
_journal_paper_doi               10.1021/jacs.5b01680
_journal_year                    2015
_chemical_formula_sum            'C4 H10 Cl3 Mn N'
_chemical_formula_weight         233.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.690(9)
_cell_length_b                   17.32(2)
_cell_length_c                   6.498(7)
_cell_measurement_reflns_used    1289
_cell_measurement_temperature    313(2)
_cell_measurement_theta_max      27.4468
_cell_measurement_theta_min      3.1353
_cell_volume                     865.5(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      313(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2890
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.370
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7626
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0595P)^2^+2.5040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                537
_reflns_number_total             565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b01680_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        865.2(17)
_cod_database_code               4123540