Multi-color Circularly Polarized Photoluminescence and Electroluminescence with 1,2-Diaminecyclohexane Enantiomers.
Luo, Xu-Feng; Han, Hua-Bo; Yan, Zhi-Ping; Wu, Zheng-Guang; Su, Jian; Zou, Jian-Wei; Zhu, Zi-Qi; Zheng, You-Xuan; Zuo, Jing-Lin; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c02400

data_4517642
_publ_section_title
;
 Multi-color Circularly Polarized Photoluminescence and
 Electroluminescence with 1,2-Diaminecyclohexane Enantiomers.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c02400
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H18 N4'
_chemical_formula_sum            'C16 H18 N4'
_chemical_formula_weight         266.34
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_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(3)
_cell_angle_beta                 93.31(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   10.509(2)
_cell_length_b                   8.293(2)
_cell_length_c                   15.916(3)
_cell_measurement_reflns_used    4894
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.81
_cell_measurement_theta_min      2.42
_cell_volume                     1384.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8459
_diffrn_reflns_theta_full        53.98
_diffrn_reflns_theta_max         53.98
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.394
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             568
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.694
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.694
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0406
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                3357
_reflns_number_total             3778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am0c02400_si_003.cif
_cod_data_source_block           111_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1384.9(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4517642