Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering
Hathwar, Venkatesha R.; Thakur, Tejender S.; Row, Tayur N. Guru; Desiraju, Gautam R.; Crystal Growth & Design 11 (2011) 616–; doi:10.1021/cg101540y

data_4500433
_publ_contact_author
;
 Prof. Dr. T. N. Guru Row
 Solid State and Structural Chemistry Unit
 Indian Institute of Science
 Bangalore, 560 012
 India
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_publ_section_title
;
 Transferability of Multipole Charge Density Parameters for Supramolecular
 Synthons: A New Tool for Quantitative Crystal Engineering
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              616
_journal_paper_doi               10.1021/cg101540y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C8 H8 O2'
_chemical_formula_sum            'C8 H8 O2'
_chemical_formula_weight         136.14
_chemical_name_common            'p-methyl benzoic acid'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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             '17-Jul-07 T21:48:06-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                96.067(2)
_cell_angle_beta                 108.353(2)
_cell_angle_gamma                117.701(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2832(3)
_cell_length_b                   7.4255(3)
_cell_length_c                   7.8100(3)
_cell_measurement_reflns_used    7209
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.14
_cell_measurement_theta_min      2.23
_cell_volume                     338.60(3)
_computing_cell_refinement       'SAINTPLUS (BRUKER-AXS)'
_computing_data_collection       'KAPPA APEX II (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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa 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    0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       16
_diffrn_reflns_number            92429
_diffrn_reflns_theta_full        50.14
_diffrn_reflns_theta_max         50.14
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.9737
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Bruker AXS, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.917
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.021
_refine_ls_R_Fsqd_factor         0.028
_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 w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                6044
_reflns_number_total             7129
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            cg101540y_si_006.cif
_cod_data_source_block           cdpt_m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        338.60(2)
_cod_database_code               4500433