The Influence of the Side Chain Length on −OCH3−π Interactions Determining the Crystal Packing of Four Substituted 1,4-Bis(α-styryl)benzenes
Vande Velde, Christophe M. L.; Chen, Li-Juan; Baeke, Jan K.; Moens, Maarten; Dieltiens, Pieter; Geise, Herman J.; Zeller, Matthias; Hunter, Allen D.; Blockhuys, Frank; Crystal Growth & Design 4 (2004) 823–; doi:10.1021/cg0499764

data_4505442
_publ_section_title
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 The Influence of the Side Chain Length on &#x2212;OCH3&#x2212;\p
 Interactions Determining the Crystal Packing of Four Substituted
 1,4-Bis(\a-styryl)benzenes
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_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              823
_journal_paper_doi               10.1021/cg0499764
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         'C34 H42 O8'
_chemical_formula_sum            'C34 H42 O8'
_chemical_formula_weight         578.68
_chemical_melting_point          469.6(15)
_chemical_name_common            246iprOMT
_chemical_name_systematic
;
 1,4-bis[2-(246-trimethoxyphenyl)ethenyl]-2,5-diisopropoxybenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.570(5)
_cell_angle_beta                 98.290(5)
_cell_angle_gamma                91.040(5)
_cell_formula_units_Z            1
_cell_length_a                   7.572(5)
_cell_length_b                   9.033(5)
_cell_length_c                   11.729(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      5
_cell_volume                     776.8(7)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick, 199 ?)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius Mach3'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3609
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        11
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0606
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                1689
_reflns_number_total             3352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0499764si20040106_102650.cif
_cod_data_source_block           iprtrkt1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '195-198\%C' was changed to
'469.6(15)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505442