The halogen bond made visible: experimental charge density of a very short intermolecular ClCl donor-acceptor contact
Ruimin Wang; Thomas S. Dols; Christian W. Lehmann; Ulli Englert; Chem.Commun. 48 (2012) 6830–6832; doi:10.1039/c2cc32647g

data_7107905
_publ_section_title
;
 The halogen bond made visible: experimental charge density of a very
 short intermolecular ClCl donor-acceptor contact
;
_journal_issue                   54
_journal_name_full               Chem.Commun.
_journal_page_first              6830
_journal_page_last               6832
_journal_paper_doi               10.1039/c2cc32647g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C10 H8 Cl4 N2 Zn'
_chemical_formula_sum            'C10 H8 Cl4 N2 Zn'
_chemical_formula_weight         363.35
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           XD2006
_cell_angle_alpha                84.204(6)
_cell_angle_beta                 89.280(6)
_cell_angle_gamma                62.377(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2699(10)
_cell_length_b                   7.8257(11)
_cell_length_c                   13.110(2)
_cell_measurement_reflns_used    7277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.58
_cell_measurement_theta_min      2.96
_cell_volume                     656.97(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'XD2006 (Volkov, 2006)'
_computing_structure_refinement  'XD2006 (Volkov, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'INCOATEC Microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61942
_diffrn_reflns_theta_full        45.00
_diffrn_reflns_theta_max         54.71
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         15653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc w2 = q/[s^2^(Fo^2^) + (0.01 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         0.037
_reflns_number_gt                12077
_reflns_number_total             15656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32647g.txt
_cod_data_source_block           2multipole
_cod_depositor_comments
;
 Marking atom 'DUM0' as a dummy atom.

 Antanas Vaitkus,
 2017-02-20

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-20
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_cod_database_code               7107905