Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.
Hathwar, Venkatesha R.; Guru Row, Tayur N.; The journal of physical chemistry. A 114 (2010) 13434–13441; doi:10.1021/jp1100413

data_1502743
_publ_contact_author
;
 Prof. Dr. T. N. Guru Row
 Solid State and Structural Chemistry Unit
 Indian Institute of Science
 Bangalore, 560 012
 India
;
_publ_section_title
;
 Nature of Cl&#x00B7;&#x00B7;&#x00B7;Cl intermolecular interactions via
 experimental and theoretical charge density analysis: correlation of
 polar flattening effects with geometry.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              13434
_journal_page_last               13441
_journal_paper_doi               10.1021/jp1100413
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C11 H9 Cl2 N'
_chemical_formula_sum            'C11 H9 Cl2 N'
_chemical_formula_weight         226.09
_chemical_name_common            2-chloro-3-(chloromethyl)-8-methylquinoline
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             '02-Oct-10 T00:20:07-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.87(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.980(2)
_cell_length_b                   4.5662(7)
_cell_length_c                   14.858(2)
_cell_measurement_reflns_used    1423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.14
_cell_measurement_theta_min      1.36
_cell_volume                     1012.6(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76000
_diffrn_reflns_theta_full        50.14
_diffrn_reflns_theta_max         50.14
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Bruker AXS, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0202
_refine_ls_R_Fsqd_factor         0.0249
_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         0.0370
_reflns_number_gt                7393
_reflns_number_total             10681
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            jp1100413_si_004.cif
_cod_data_source_block           VCL3
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1012.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1502743
_atom_site_anharm_details
;
The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :
 
      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)
 
The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.
;