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_7246441
_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                   13.8982(4)
_cell_length_b                   8.2537(3)
_cell_length_c                   7.1540(2)
_cell_measurement_reflns_used    11329
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      42.1170
_cell_measurement_theta_min      3.7390
_cell_volume                     820.65(4)
_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      200.0(1)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9811
_diffrn_measured_fraction_theta_max 0.9927
_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    -97.00 -27.00   1.00   22.50    --  -41.46 129.00-104.00   70
  2  \w   -125.00 -57.00   1.00   22.50    --  -41.46-178.00 -30.00   68
  3  \w   -110.00 -15.00   1.00   22.50    --  -41.46 -62.00  48.16   95
  4  \w   -107.00 -12.00   1.00   22.50    --  -41.46 -77.00   0.00   95
  5  \w    -45.00 -10.00   1.00   22.50    --  -41.46 -82.00 175.74   35
  6  \w    -37.00  -9.00   1.00   22.50    --  -41.46 -84.00 110.77   28
  7  \w    -58.00  20.00   1.00   22.50    --  -41.46  57.00-120.00   78
  8  \w   -106.00 -57.00   1.00   22.50    --  -41.46-178.00 -90.00   49
  9  \w    -38.00  -9.00   1.00   22.50    --  -41.46 -84.00 -89.71   29
 10  \w    -27.00  71.00   1.00   22.50    --   41.93 -19.00  90.00   98
 11  \w     24.00 111.00   1.00   22.50    --   41.93  38.00-180.00   87
 12  \w     11.00 105.00   1.00   22.50    --   41.93  19.00 120.00   94
 13  \w     20.00 116.00   1.00   22.50    --   41.93  19.00 -90.00   96
 14  \w     12.00 103.00   1.00   22.50    --   41.93  77.00 -90.00   91
 15  \w     41.00  97.00   1.00   22.50    --   41.93-129.00-177.00   56
 16  \w     70.00 109.00   1.00   22.50    --   41.93 141.00  67.00   39
;
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.9811
_diffrn_reflns_Laue_measured_fraction_max 0.9927
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34080
_diffrn_reflns_point_group_measured_fraction_full 0.9839
_diffrn_reflns_point_group_measured_fraction_max 0.9937
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.599
_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    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             328.165
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.1294
_refine_diff_density_min         -0.1232
_refine_diff_density_rms         0.0286
_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   -2(3)
_refine_ls_d_res_high            0.6000
_refine_ls_d_res_low             7.0966
_refine_ls_goodness_of_fit_ref   1.1012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.1012
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+0.0309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0505
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                3667
_reflns_number_total             4070
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cp05613e3.cif
_cod_data_source_block           ACE_200K
_cod_depositor_comments
'Adding full bibliography for 7246440--7246442.cif.'
_cod_original_sg_symbol_Hall     ' P 2c -2'
_cod_database_code               7246441
_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
;