Quaternary Charge-Transfer Solid Solutions: Electronic Tunability through Stoichiometry
Wiscons, Ren A.; Coropceanu, Veaceslav; Matzger, Adam J.; Chemistry of Materials 31 (2019) 6598–; doi:10.1021/acs.chemmater.9b00502

data_4002917
_publ_section_title
;
 Quaternary Charge-Transfer Solid Solutions: Electronic Tunability through
 Stoichiometry
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6598
_journal_paper_doi               10.1021/acs.chemmater.9b00502
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Br2 C8 N2 O2'
_chemical_formula_sum            'C8 Br2 N2 O2'
_chemical_formula_weight         315.91
_chemical_name_systematic        2,3-dibromo-5.6-dicyanobenzoquinone
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-11
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5896(4)
_cell_length_b                   6.1155(1)
_cell_length_c                   18.1992(4)
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    299.78(10)
_cell_measurement_theta_max      74.8240
_cell_measurement_theta_min      4.8470
_cell_volume                     1846.38(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.5a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.5a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.5a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.78(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     -4.00  21.00   0.50    0.39    --   47.95  -8.00-133.00   50
  2  \w    -25.00  59.00   0.50    0.39    --   47.95 -37.00-180.00  168
  3  \w     37.00  66.00   0.50    1.58    --  107.75 -37.00-120.00   58
  4  \w     32.00  74.00   0.50    1.58    --  107.75 -19.00   0.00   84
  5  \w     93.00 156.00   0.50    1.58    --  107.75   8.00  41.00  126
  6  \w     71.00  96.00   0.50    0.39    --   47.95 126.00 117.00   50
  7  \w     49.00  81.00   0.50    1.58    --  107.75-126.00  40.00   64
  8  \w     40.00 106.00   0.50    1.58    --  107.75 -99.00 120.00  132
  9  \w     36.00  63.00   0.50    1.58    --  107.75 -37.00  90.00   54
 10  \w     -3.00  63.00   0.50    0.39    --   47.95 -57.00 120.00  132
 11  \w    -70.00 -36.00   0.50    0.39    --  -47.95 139.00-114.26   68
 12  \w    -71.00 -34.00   0.50    1.58    -- -106.00 123.00-150.00   74
 13  \w    -66.00 -41.00   0.50    1.58    -- -106.00  37.00   0.00   50
 14  \w    -63.00 -38.00   0.50    1.58    -- -106.00  37.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0072934000
_diffrn_orient_matrix_UB_12      0.2464944000
_diffrn_orient_matrix_UB_13      -0.0161337000
_diffrn_orient_matrix_UB_21      -0.0074591000
_diffrn_orient_matrix_UB_22      -0.0463947000
_diffrn_orient_matrix_UB_23      -0.0829055000
_diffrn_orient_matrix_UB_31      -0.0922977000
_diffrn_orient_matrix_UB_32      0.0232264000
_diffrn_orient_matrix_UB_33      0.0054320000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6762
_diffrn_reflns_theta_full        66.5728
_diffrn_reflns_theta_max         66.57
_diffrn_reflns_theta_min         4.86
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.5a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.2727
_exptl_crystal_description       plate
_exptl_crystal_F_000             1175.7677
_exptl_crystal_recrystallization_method 'acetonitrile evaporation'
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.3233
_refine_diff_density_min         -0.5492
_refine_diff_density_rms         0.0806
_refine_ls_d_res_high            0.8402
_refine_ls_d_res_low             9.0996
_refine_ls_goodness_of_fit_ref   1.0456
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0456
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.9855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                1450
_reflns_number_total             1630
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cm9b00502_si_008.cif
_cod_data_source_block           exp_513
_cod_depositor_comments
'Adding full bibliography for 4002917--4002919.cif.'
_cod_original_formula_sum        'Br2 C8 N2 O2'
_cod_database_code               4002917
_chemical_oxdiff_formula         'C11 H10 N O'
_diffrn_oxdiff_ac3_digest_frames
;
01948ccfafa3662f34ab6cb3f85d8e5c0c01160146c
;
_diffrn_oxdiff_ac3_digest_hkl
;
01633e91ed4f63fc64b965aa49af7dd62ccb4c
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_olex2_exptl_crystal_mounting_method 'MiTeGen Mount in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.822