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_7204368
_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         'C14 H10 Br2 O4'
_chemical_formula_sum            'C14 H10 Br2 O4'
_chemical_formula_weight         402.04
_chemical_melting_point          453.5(15)
_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/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-01-28T18:24:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.383(3)
_cell_length_b                   5.411(2)
_cell_length_c                   23.737(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2726.6(11)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.44382E-1
_diffrn_orient_matrix_UB_12      -0.12777E-1
_diffrn_orient_matrix_UB_13      -0.9031E-2
_diffrn_orient_matrix_UB_21      -0.15196E-1
_diffrn_orient_matrix_UB_22      0.14455E-1
_diffrn_orient_matrix_UB_23      -0.41376E-1
_diffrn_orient_matrix_UB_31      0.4224E-2
_diffrn_orient_matrix_UB_32      0.183992
_diffrn_orient_matrix_UB_33      0.2679E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.119
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2460
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.955
_exptl_absorpt_correction_T_max  0.3822
_exptl_absorpt_correction_T_min  0.1992
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                1332
_reflns_number_total             2391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201235a.txt
_cod_data_source_block           babs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '452-455' was changed to '453.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7204368
_exptl_absorpt_factor_mur        0.894
_exptl_absorpt_correction_t_ave  0.3192
_diffrn_standards_decay_corr_max 1.006
_diffrn_standards_decay_corr_min 0.947