Single molecules of terrylene in di-substituted naphthalenes crystallizing in the herringbone pattern
Białkowska, Magda; Chaładaj, Wojciech; Deperasińska, Irena; Drzewiecka-Antonik, Aleksandra; Koziol, Anna E.; Makarewicz, Artur; Kozankiewicz, Bolesław; RSC Adv. 7 (2017) 2780–; doi:10.1039/C6RA27167G

data_7227444
_publ_section_title
;
 Single molecules of terrylene in di-substituted naphthalenes
 crystallizing in the herringbone pattern
;
_journal_issue                   5
_journal_name_full               'RSC Adv.'
_journal_page_first              2780
_journal_paper_doi               10.1039/C6RA27167G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C10 H6 Br2'
_chemical_formula_sum            'C10 H6 Br2'
_chemical_formula_weight         285.97
_chemical_name_common            2,3-dibromonaphthalene
_chemical_name_systematic
; 
 2,3-dibromonaphthalene 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-14 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.692(3)
_cell_length_b                   7.545(3)
_cell_length_c                   20.193(5)
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.4660
_cell_measurement_theta_min      4.3680
_cell_volume                     1781.3(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.2763
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6251
_diffrn_reflns_theta_full        75.17
_diffrn_reflns_theta_max         75.17
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    11.004
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.62784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                1357
_reflns_number_total             1777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra27167g2.cif
_cod_data_source_block           shelxl
_cod_database_code               7227444