Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study
Arputharaj, David Stephen; Hathwar, Venkatesha R.; Guru Row, Tayur N.; Kumaradhas, Poomani; Crystal Growth & Design 12 (2012) 4357–; doi:10.1021/cg300269n

data_4506597
_publ_contact_author
;
 Dr. P. Kumaradhas
 Associate Professor
 Department of Physics
 Periyar University, Salem 636011
 India
;
_publ_section_title
;
 Topological Electron Density Analysis and Electrostatic Properties of
 Aspirin: An Experimental and Theoretical Study
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4357
_journal_paper_doi               10.1021/cg300269n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C9 H8 O4'
_chemical_formula_sum            'C9 H8 O4'
_chemical_formula_weight         180.15
_chemical_name_common            '2-acetoxybenzoic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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      2.3
_audit_creation_date             '12-Oct-10 T00:48:47-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.933(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2680(8)
_cell_length_b                   6.5498(4)
_cell_length_c                   11.2646(7)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.82
_cell_volume                     826.91(9)
_computing_cell_refinement       'SAINTPLUS (BRUKER-AXS)'
_computing_data_collection       'SMART APEX BRUKER-AXS)'
_computing_data_reduction        'SAINTPLUS (BRUKER-AXS)'
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'XD2006   (Volkov et al, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            81045
_diffrn_reflns_theta_full        48.87
_diffrn_reflns_theta_max         50.14
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Bruker AXS, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.8960
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))
     where 
     calc w2 = q/[s^2^(Fo^2^) + (0.09 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)] 
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                6001
_reflns_number_total             8472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300269n_si_001.cif
_cod_data_source_block           XB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506597