Near-infrared photothermal conversion property of carbazole-based cocrystals with different degree of charge transfer
Shi, Pan; Liu, Xiao-Xu; Dai, Xia-Lin; Lu, Tongbu; Chen, Jia-Mei; CrystEngComm  (2022) –; doi:10.1039/D2CE00523A

data_7244995
_publ_section_title
;
 Near-infrared photothermal conversion property of carbazole-based
 cocrystals with different degree of charge transfer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00523A
_journal_year                    2022
_chemical_formula_moiety         'C6 H3.5 Cl N0.5, C6 H2 N2'
_chemical_formula_sum            'C12 H5.5 Cl N2.5'
_chemical_formula_weight         220.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.503(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1500(2)
_cell_length_b                   13.1041(2)
_cell_length_c                   13.7735(2)
_cell_measurement_reflns_used    8246
_cell_measurement_temperature    292.1(8)
_cell_measurement_theta_max      78.8860
_cell_measurement_theta_min      4.7950
_cell_volume                     2025.97(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.1(8)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_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    -28.00  88.00   0.50    0.50    --    0.00  57.00 -30.00  232
  2  \w    -24.00  89.00   0.50    0.50    --    0.00  37.00  90.00  226
  3  \w    -45.00  -9.00   0.50    0.50    --    0.00 -57.00 120.00   72
  4  \w     -6.00  20.00   0.50    0.50    --    0.00 -82.00 -90.00   52
  5  \w    -85.00 -56.00   0.50    0.50    --    0.00 -57.00 120.00   58
  6  \w    124.00 172.00   0.50    2.50    --  106.20  45.00-150.00   96
  7  \w     85.00 122.00   0.50    2.50    --  106.20 -82.00 120.00   74
  8  \w     74.00 190.00   0.50    2.50    --  106.20  30.00 -60.00  232
  9  \w     73.00 196.00   0.50    2.50    --  106.20  30.00 -90.00  246
 10  \w     33.00 121.00   0.50    2.50    --  106.20 -82.00 -30.00  176
 11  \w     79.00 131.00   0.50    2.50    --  106.20 -61.00-150.00  104
 12  \w     20.00  83.00   0.50    2.50    --  106.20 -61.00   0.00  126
 13  \w     24.00  55.00   0.50    2.50    --  106.20 -82.00-180.00   62
 14  \w    107.00 133.00   0.50    2.50    --  106.20 -82.00-180.00   52
 15  \w     18.00  64.00   0.50    2.50    --  106.20 -82.00 120.00   92
 16  \w    131.00 193.00   0.50    2.50    --  106.20  30.00 150.00  124
 17  \w     20.00 123.00   0.50    2.50    --  106.20 -61.00  60.00  206
 18  \w     75.00 100.00   0.50    2.50    --  106.20  30.00 150.00   50
 19  \w     19.00 136.00   0.50    2.50    --  106.20 -82.00  60.00  234
 20  \w     18.00  49.00   0.50    2.50    --  106.20 -82.00-150.00   62
 21  \w     57.00 134.00   0.50    2.50    --  106.20 -82.00-150.00  154
 22  \w     26.00  51.00   0.50    2.50    --  106.20 -61.00-150.00   50
 23  \w     18.00  75.00   0.50    2.50    --  106.20 -77.00   0.00  114
 24  \w    108.00 134.00   0.50    2.50    --  106.20 -82.00-120.00   52
 25  \w     22.00 132.00   0.50    2.50    --  106.20 -61.00-180.00  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0898440000
_diffrn_orient_matrix_UB_12      -0.0879379000
_diffrn_orient_matrix_UB_13      -0.0420601000
_diffrn_orient_matrix_UB_21      -0.1028262000
_diffrn_orient_matrix_UB_22      0.0776154000
_diffrn_orient_matrix_UB_23      -0.0380273000
_diffrn_orient_matrix_UB_31      0.0126797000
_diffrn_orient_matrix_UB_32      0.0069331000
_diffrn_orient_matrix_UB_33      -0.1070579000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.194
_diffrn_reflns_theta_min         4.844
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       black
_exptl_crystal_F_000             896
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.6005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2070
_reflns_number_total             2169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00523a3.cif
_cod_data_source_block
3_6_dichlorocarbazole_7_7_8_8_tetracyanoquinodimethane
_cod_original_formula_sum        'C12 H5.50 Cl N2.50'
_cod_database_code               7244995
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C3(H3), C2(H2), C8(H8), C7(H7)
;
_shelx_res_checksum              98543
_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 2.064
_oxdiff_exptl_absorpt_empirical_full_min 0.598