The structure, modelling and dynamics of 2,7-diisopropoxy-1,8-diarylnaphthalenes
Carl Thirsk; Geoffrey E. Hawkes; Romano T. Kroemer; Klaus R. Liedl; Thomas Loerting; Rima Nasser; Robin G. Pritchard; Melanie Steele; John E. Warren; Andrew Whiting; J. Chem. Soc., Perkin Trans. 2  (2002) 1510–1519; doi:10.1039/b201235a

data_7204369
_publ_section_title
;
 The structure, modelling and dynamics of
 2,7-diisopropoxy-1,8-diarylnaphthalenes
;
_journal_issue                   9
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              1510
_journal_page_last               1519
_journal_paper_doi               10.1039/b201235a
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H36 O4'
_chemical_formula_structural     'C32 H36 O4'
_chemical_formula_sum            'C32 H36 O4'
_chemical_formula_weight         484.61
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-07-10T14:41:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   22.097(2)
_cell_length_b                   11.505(2)
_cell_length_c                   34.188(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     1.54178
_cell_volume                     8495.5(19)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.92
_diffrn_measured_fraction_theta_max 0.92
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10030
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.8007
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2638
_reflns_number_gt                2842
_reflns_number_total             6674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201235a.txt
_cod_data_source_block           t
_cod_original_cell_volume        8495.5(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7204369