A heuristic approach to evaluate <i>peri</i> interactions <i>versus</i> intermolecular interactions in an overcrowded naphthalene
Sarkar, Sounak; Row, Tayur N. Guru; IUCrJ 4 (2017) –; doi:10.1107/S205225251601808X

data_1544749
_publ_section_title
;
 A heuristic approach to evaluate <i>peri</i> interactions <i>versus</i>
 intermolecular interactions in an overcrowded naphthalene
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205225251601808X
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C10 Cl8'
_chemical_formula_sum            'C10 Cl8'
_chemical_formula_weight         403.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '12-May-05 T09:09:37-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 98.3580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.71880(10)
_cell_length_b                   7.15980(10)
_cell_length_c                   18.2787(3)
_cell_measurement_reflns_used    32217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.0180
_cell_measurement_theta_min      3.5360
_cell_volume                     1258.41(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0419
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9615
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_details
;
  1 omega  -20.00   41.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       -1.0566  -99.0000  120.0000 61

  2 omega  -29.00   71.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        1.0566   77.0000   30.0000 100

  3 omega  -68.00   22.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        1.0566  -57.0000  -90.0000 90

  4 omega   47.00  142.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080   45.0000 -150.0000 95

  5 omega   41.00  141.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080   77.0000 -150.0000 100

  6 omega    2.00  121.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080 -125.0000 -150.0000 119

  7 omega    0.00  101.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080  -77.0000   60.0000 101

  8 omega    3.00   92.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080  -61.0000  -60.0000 89

  9 omega   -2.00   69.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080  -30.0000 -150.0000 71

 10 omega    2.00  121.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080 -125.0000   60.0000 119

 11 omega   -2.00   69.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080  -30.0000  -90.0000 71

 12 omega    3.00   92.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080  -61.0000  150.0000 89

 13 omega   47.00  142.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080   45.0000  -60.0000 95

 14 omega   -2.00   69.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080  -30.0000   60.0000 71

 15 omega   -1.00  109.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -       70.6080  -94.0000  -90.0000 110

 16 omega  -20.00   41.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       -1.0566  -99.0000 -150.0000 61

 17 omega  -71.00   29.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       -1.0566  -77.0000   30.0000 100

 18 omega  -20.00   41.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       -1.0566  -99.0000  -30.0000 61

 19 omega -134.00  -90.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000 -180.0000 44

 20 omega -134.00  -34.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000    0.0000 100

 21 omega -134.00  -34.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000  -60.0000 100

 22 omega -132.00  -42.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -61.0000  120.0000 90

 23 omega -135.00  -41.00   1.0000   58.2350
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -45.0000   30.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      -0.0735841000
_diffrn_orient_matrix_UB_12      -0.0028672000
_diffrn_orient_matrix_UB_13      -0.0080510000
_diffrn_orient_matrix_UB_21      -0.0012995000
_diffrn_orient_matrix_UB_22      0.0975852000
_diffrn_orient_matrix_UB_23      -0.0067928000
_diffrn_orient_matrix_UB_31      0.0047988000
_diffrn_orient_matrix_UB_32      -0.0169275000
_diffrn_orient_matrix_UB_33      -0.0377800000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            105617
_diffrn_reflns_point_group_measured_fraction_full 0.9615
_diffrn_reflns_point_group_measured_fraction_max 0.9953
_diffrn_reflns_theta_full        52.0093
_diffrn_reflns_theta_max         51.2924
_diffrn_reflns_theta_min         2.5394
_diffrn_source                   'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            yellow
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.3158
_exptl_crystal_size_mid          0.2229
_exptl_crystal_size_min          0.0654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         10581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                10581
_reflns_number_total             13899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lc5069.cif
_cod_data_source_block           ocn
_cod_database_code               1544749
_chemical_oxdiff_formula         'C4 H6 N4 O3 S2'