Epitaxial Growth of Nanorod Meshes from Luminescent Organic Cocrystals via Crystal Transformation.
Sun, Yanqiu; Lei, Yilong; Hu, Wenping; Wong, Wai-Yeung; Journal of the American Chemical Society 142 (2020) 7265–7269; doi:10.1021/jacs.0c00135

data_4134665
_publ_section_title
;
 Epitaxial Growth of Nanorod Meshes from Luminescent Organic Cocrystals
 via Crystal Transformation.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7265
_journal_page_last               7269
_journal_paper_doi               10.1021/jacs.0c00135
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C8 F4 N2, C22 H12'
_chemical_formula_sum            'C30 H12 F4 N2'
_chemical_formula_weight         476.42
_chemical_name_systematic        C30H12F4N2
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.620(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1462(2)
_cell_length_b                   7.02845(14)
_cell_length_c                   16.4441(4)
_cell_measurement_reflns_used    3884
_cell_measurement_temperature    174.99(10)
_cell_measurement_theta_max      73.6820
_cell_measurement_theta_min      4.8070
_cell_volume                     1057.02(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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      N~2~
_diffrn_ambient_temperature      174.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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   -116.00 -17.00   1.00    4.00    --  -41.12 -37.00 -30.00   99
  2  \w   -113.00 -63.00   1.00    4.00    --  -41.12-142.00 -35.00   50
  3  \w     36.00 113.00   1.00    4.00    --   41.12-149.00-121.00   77
  4  \w    -31.00  69.00   1.00    4.00    --   41.12 -57.00-150.00  100
  5  \w     23.00  97.00   1.00    4.00    --   41.12-125.00  90.00   74
  6  \w    -33.00  65.00   1.00    4.00    --   41.12 -37.00   0.00   98
  7  \w     82.00 178.00   1.00   17.75    --  107.82  45.00  30.00   96
  8  \w     35.00 122.00   1.00   17.75    --  107.82-125.00  30.00   87
  9  \w     25.00 109.00   1.00   17.75    --  107.82 -94.00 -90.00   84
 10  \w     32.00 140.00   1.00   17.75    --  107.82 -77.00 120.00  108
 11  \w     79.00 178.00   1.00   17.75    --  107.82  61.00 -90.00   99
 12  \w     35.00 134.00   1.00   17.75    --  107.82 -45.00  90.00   99
 13  \w     35.00  85.00   1.00   17.75    --  107.82-125.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0086015000
_diffrn_orient_matrix_UB_12      0.0324089000
_diffrn_orient_matrix_UB_13      0.0925598000
_diffrn_orient_matrix_UB_21      -0.0172337000
_diffrn_orient_matrix_UB_22      0.2157525000
_diffrn_orient_matrix_UB_23      -0.0134578000
_diffrn_orient_matrix_UB_31      -0.1674109000
_diffrn_orient_matrix_UB_32      -0.0205829000
_diffrn_orient_matrix_UB_33      0.0051204000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6535
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         4.835
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 1152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.35(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_full    0.767
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                3089
_reflns_number_total             3295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00135_si_004.cif
_cod_data_source_block           syq2
_cod_depositor_comments
'Adding full bibliography for 4134665--4134666.cif.'
_cod_database_code               4134665
_chemical_oxdiff_formula         'C1 H1 N1 F1'
_reflns_odcompleteness_completeness 97.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C15(H15), C11(H11), C12(H12), C7(H7), C00U(H00U), C20(H20),
 C14(H14), C17(H17), C9(H9), C8(H8), C18(H18)
;
_shelx_res_checksum              71156
_shelx_hkl_checksum              29804
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2018-05-29
_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 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.857