Tuning the Rainbow: Systematic Modulation of Donor-Acceptor Systems through Donor Substituents and Solvent.
Larsen, Christopher B.; van der Salm, Holly; Shillito, Georgina E.; Lucas, Nigel T.; Gordon, Keith C.; Inorganic chemistry 55 (2016) 8446–8458; doi:10.1021/acs.inorgchem.6b01039

data_4348155
_publ_section_title
;
 Tuning the Rainbow: Systematic Modulation of Donor-Acceptor Systems
 through Donor Substituents and Solvent.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8446
_journal_page_last               8458
_journal_paper_doi               10.1021/acs.inorgchem.6b01039
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C15 H16 N2 S Si'
_chemical_formula_sum            'C15 H16 N2 S Si'
_chemical_formula_weight         284.45
_chemical_name_systematic
; 
5-(4-Trimethylsilylphenyl)benzo[c][1,2,5]thiadiazole 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                cbl1312_btd-13
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.283(3)
_cell_angle_beta                 94.904(3)
_cell_angle_gamma                99.001(3)
_cell_formula_units_Z            4
_cell_length_a                   7.4105(2)
_cell_length_b                   12.6297(4)
_cell_length_c                   17.1588(7)
_cell_measurement_reflns_used    8864
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      76.4750
_cell_measurement_theta_min      3.8030
_cell_volume                     1470.78(9)
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.36.28)'
_computing_molecular_graphics    'Mercury (CCDC, 2013)'
_computing_publication_material  'enCIFer (CCDC, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_crystal_treatment
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas from a gas
stream from an Oxford Cryosystems Cryostream.
;
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15320
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.59
_diffrn_reflns_theta_min         3.80
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, V 1.171.36.28 
Analytical numeric absorption correction using a multifaceted crystal model 
based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_preparation
;
Crystals were grown by slowly cooling a hot ethanol solution.
;
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0840P)^2^+0.3107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                5430
_reflns_number_total             6106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01039_si_002.cif
_cod_data_source_block           2
_cod_database_code               4348155