Tampering with Molecular Cohesion in Crystals of Hexaphenylbenzenes
Eric Gagnon; Shira D. Halperin; Valérie Métivaud; Kenneth E. Maly; James D. Wuest; Journal of Organic Chemistry 75 (2010) 399–406; doi:10.1021/jo902175u

data_4025167
_publ_contact_author_address
;
D\'epartement de Chimie
Universit\'e de Montr\'eal, CP 6128, succ. Centre-ville
Montr\'eal, Qu\'ebec
Canada
H3C 3J7
;
_publ_contact_author_email       james.d.wuest@umontreal.ca
_publ_contact_author_name
;
Wuest, James D.
;
_publ_contact_author_phone       '+1 514 340 5178'
_publ_section_title
;
 Tampering with Molecular Cohesion in Crystals of Hexaphenylbenzenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              399
_journal_page_last               406
_journal_paper_doi               10.1021/jo902175u
_journal_volume                  75
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C46 H38'
_chemical_formula_sum            'C46 H38'
_chemical_formula_weight         590.76
_chemical_melting_point          555
_chemical_name_common
1-(2,6-Diethylphenyl)-2,3,4,5,6-pentaphenylbenzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.217(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3918(2)
_cell_length_b                   11.7268(2)
_cell_length_c                   23.2394(5)
_cell_measurement_reflns_used    25700
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.77
_cell_measurement_theta_min      3.83
_cell_volume                     3342.39(11)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55091
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        1.80
_diffrn_standards_interval_time  900
_diffrn_standards_number         342
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.8594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0747P)^2^+1.5737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                5193
_reflns_number_total             5529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo902175u_si_004.cif
_cod_data_source_block           compound_3d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (150
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (90 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025167