Challenge in optoelectronic duplex switches: a red emission large-size single crystal and a unidirectional flexible thin film of a hybrid multifunctional material.
Zhu, Xiao; Zhang, Wan-Ying; Chen, Cheng; Ye, Qiong; Fu, Da-Wei; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2344–2351; doi:10.1039/c7dt04489e

data_7045425
_publ_section_title
;
 Challenge in optoelectronic duplex switches: a red emission large-size
 single crystal and a unidirectional flexible thin film of a hybrid
 multifunctional material.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2344
_journal_page_last               2351
_journal_paper_doi               10.1039/c7dt04489e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C24 H0.67 Cl13 Mn2 N16'
_chemical_formula_weight         1083.80
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-10 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.6566(7)
_cell_length_b                   9.6566(7)
_cell_length_c                   72.509(2)
_cell_measurement_temperature    103(2)
_cell_volume                     5855.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            10196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.582
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3166
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1150
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3304
_refine_ls_wR_factor_ref         0.3433
_reflns_number_gt                1136
_reflns_number_total             1150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04489e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045424--7045425.cif.'
_cod_database_code               7045425