Concerted halogen and hydrogen bonding in [RuI2(H2dcbpy)(CO)2]I2(CH3OH)I2[RuI2(H2dcbpy)(CO)2]
Matti Tuikka; Mika Niskanen; Pipsa Hirva; Kari Rissanen; Arto Valkonen; Matti Haukka; Chem.Commun. 47 (2011) 3427–; doi:10.1039/c0cc05726f

data_7106123
_publ_contact_author_email       matti.haukka@uef.fi
_publ_contact_author_name        'Matti Tuikka'
_publ_section_title
;
 Concerted halogen and hydrogen bonding in
 [RuI2(H2dcbpy)(CO)2]I2(CH3OH)I2[RuI2(H2dcbpy)(CO)2]
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              3427
_journal_paper_doi               10.1039/c0cc05726f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C15 H12 I2 N2 O6 Ru, C H4 O, 2(I2)'
_chemical_formula_sum            'C15 H12 I6 N2 O7 Ru'
_chemical_formula_weight         1194.74
_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_method           SHELXL-97
_cell_angle_alpha                96.7880(10)
_cell_angle_beta                 103.1250(10)
_cell_angle_gamma                90.9920(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5481(2)
_cell_length_b                   11.2104(3)
_cell_length_c                   16.1242(4)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.22
_cell_measurement_theta_min      2.38
_cell_volume                     1318.05(6)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2e (Brandenburg, 2010)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83823
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    7.658
_exptl_absorpt_correction_T_max  0.5794
_exptl_absorpt_correction_T_min  0.2587
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         9551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+2.1056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                8568
_reflns_number_total             9551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05726f.txt
_cod_data_source_block           global
_cod_database_code               7106123