Substituent effects on aromatic interactions in the solid state
Adams, Harry; Bernad Jr., Pablo L.; Hembury, Guy A.; Hunter, Christopher A.; McCabe, James F.; Eggleston, Drake S.; Haltiwanger, R. Curtis; Livingstone, David J.; D. M. Harris, Kenneth; Kariuki, Benson M.; Chemical Communications  (2001) 1500–; doi:10.1039/b101575n

data_7114812
_publ_section_title
;
 Substituent effects on aromatic interactions in the solid state
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1500
_journal_paper_doi               10.1039/b101575n
_journal_year                    2001
_chemical_formula_sum            'C23 H30 N2 O3'
_chemical_formula_weight         382.49
_chemical_name_common
'4 nitro N-2,6 diisopropylphenyl 4 t-butylbenzamide'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.77(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.540(42)
_cell_length_b                   10.668(32)
_cell_length_c                   24.230(72)
_cell_measurement_temperature    296(2)
_cell_volume                     4622(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Rigaku R-axis IIc'
_diffrn_measurement_method       'Image plate scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5289
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0034(28)
_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_all   1.115
_refine_ls_goodness_of_fit_obs   1.191
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         1667
_refine_ls_number_restraints     451
_refine_ls_restrained_S_all      1.336
_refine_ls_restrained_S_obs      1.398
_refine_ls_R_factor_all          0.2374
_refine_ls_R_factor_obs          0.2215
_refine_ls_shift/esd_max         -0.076
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3020P)^2^+125.1398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5635
_refine_ls_wR_factor_obs         0.5464
_reflns_number_observed          1422
_reflns_number_total             1669
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b101575n.txt
_cod_data_source_block           gah15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.3020P)^2^+125.1398P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.3020P)^2^+125.1398P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4622.4(218)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7114812