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_4348154
_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         'C38 H27 N5 02, C H Cl3'
_chemical_formula_sum            'C39 H28 Cl3 N5 O2'
_chemical_formula_weight         705.01
_chemical_name_systematic
; 
11-(4-(4-dimethoxyphenyl)aminophenyl)dipyrido[3,2-a:2',3'-c]phenazine 
;
_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                cbl1501_dppz-A27
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.437(2)
_cell_angle_beta                 96.088(2)
_cell_angle_gamma                100.467(2)
_cell_formula_units_Z            2
_cell_length_a                   5.99040(10)
_cell_length_b                   10.3974(3)
_cell_length_c                   27.3036(6)
_cell_measurement_reflns_used    11919
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.0970
_cell_measurement_theta_min      3.2570
_cell_volume                     1659.54(7)
_computing_cell_refinement       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_data_collection       'CrysAlisPro (Agilent, V 1.171.37.33)'
_computing_data_reduction        'CrysAlisPro (Agilent, V 1.171.37.33)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.969
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18128
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         4.33
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_preparation
;
Crystals were grown by diffusion of hexane into a CHCl3 solution
;
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.4981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                5932
_reflns_number_total             6559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01039_si_002.cif
_cod_data_source_block           1
_cod_database_code               4348154