Supramolecular interactions between hexabromoethane and cyclopentadienyl ruthenium bromides: Halogen bonding or electrostatic organisation?
Fuller, Rebecca O.; Griffith, Christopher S.; Koutsantonis, George A.; Lapere, Kim M.; Skelton, Brian W.; Spackman, Mark A.; White, Allan H.; Wild, Duncan A.; CrystEngComm 14 (2012) 804–; doi:10.1039/c1ce05438d

data_7206905
_publ_section_title
;
 Supramolecular interactions between hexabromoethane and cyclopentadienyl
 ruthenium bromides: Halogen bonding or electrostatic organisation?
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              804
_journal_paper_doi               10.1039/c1ce05438d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C7 H5 Br O2 Ru,0.5(C2 Br6)'
_chemical_formula_sum            'C8 H5 Br4 O2 Ru'
_chemical_formula_weight         553.83
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-10-04T09:03:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.299(4)
_cell_angle_beta                 89.063(4)
_cell_angle_gamma                72.030(4)
_cell_formula_units_Z            2
_cell_length_a                   6.767(2)
_cell_length_b                   7.475(2)
_cell_length_c                   13.172(4)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.4
_cell_volume                     631.6(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_publication_material  WinGX
_computing_structure_refinement  ORTEPII
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7149
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.869
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.895
_refine_diff_density_min         -2.827
_refine_diff_density_rms         0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                2574
_reflns_number_total             3073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1ce05438d.txt
_cod_data_source_block           gk98p
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7206905