Accurate single crystal and gas-phase molecular structures of acenaphthene: a starting point in the search for the longest C-C bond.
Vishnevskiy, Yury V.; Otlyotov, Arseniy A.; Lamm, Jan-Hendrik; Stammler, Hans-Georg; Girichev, Georgiy V.; Mitzel, Norbert W.; Physical chemistry chemical physics : PCCP 25 (2023) 11464–11476; doi:10.1039/d2cp05613e

data_7246440
_publ_section_title
;
 Accurate single crystal and gas-phase molecular structures of
 acenaphthene: a starting point in the search for the longest C-C bond.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11464
_journal_page_last               11476
_journal_paper_doi               10.1039/d2cp05613e
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H10'
_chemical_formula_sum            'C12 H10'
_chemical_formula_weight         154.213
_chemical_name_common            Acenaphthene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_Hall           'P 2c -2'
_space_group_name_H-M_alt        'P m c 21'
_symmetry_Int_Tables_number      26
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-05
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2022-10-05 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0080(8)
_cell_length_b                   8.2826(4)
_cell_length_c                   7.2443(4)
_cell_measurement_reflns_used    7774
_cell_measurement_temperature    317.5(1)
_cell_measurement_theta_max      38.0250
_cell_measurement_theta_min      3.6840
_cell_volume                     840.50(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      317.50(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9971
_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   -112.00 -11.00   1.00   22.50    --  -41.46 -77.00 120.00  101
  2  \w   -125.00 -81.00   1.00   22.50    --  -41.46 178.00-180.00   44
  3  \w    -45.00 -10.00   1.00   22.50    --  -41.46 -81.00-101.99   35
  4  \w    -41.00 -10.00   1.00   22.50    --  -41.46 -81.00 -56.03   31
  5  \w   -118.00 -59.00   1.00   22.50    --  -41.46-178.00  90.00   59
  6  \w    -44.00 -16.00   1.00   22.50    --  -41.46 -57.00 150.00   28
  7  \w   -125.00 -55.00   1.00   22.50    --  -41.46 178.00 -90.00   70
  8  \w    -99.00 -11.00   1.00   22.50    --  -41.46 -77.00  30.00   88
  9  \w     13.00 114.00   1.00   22.50    --   42.24  77.00-120.00  101
 10  \w     11.00 107.00   1.00   22.50    --   42.24  19.00-120.00   96
 11  \w      9.00 118.00   1.00   22.50    --   42.24  19.00  30.00  109
 12  \w     12.00 100.00   1.00   22.50    --   42.24-133.00 178.00   88
 13  \w    -34.00  76.00   1.00   22.50    --   42.24 -19.00-150.00  110
 14  \w    -20.00  32.00   1.00   22.50    --   42.24 -57.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.9954
_diffrn_reflns_Laue_measured_fraction_max 0.9971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21327
_diffrn_reflns_point_group_measured_fraction_full 0.9943
_diffrn_reflns_point_group_measured_fraction_max 0.9961
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             328.165
_exptl_crystal_size_max          0.607
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.1247
_refine_diff_density_min         -0.0792
_refine_diff_density_rms         0.0207
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -4(3)
_refine_ls_d_res_high            0.7101
_refine_ls_d_res_low             8.2826
_refine_ls_extinction_coef       0.0309
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.1296
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.1296
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.0276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                2301
_reflns_number_total             2549
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cp05613e3.cif
_cod_data_source_block           ACE_317K
_cod_depositor_comments
'Adding full bibliography for 7246440--7246442.cif.'
_cod_original_cell_volume        840.51(8)
_cod_original_sg_symbol_Hall     ' P 2c -2'
_cod_database_code               7246440
_olex2_refinement_description
;
;
_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
- Detector area scaling
;