(Hydridotripyrazolylborato)iodo{(1,2,5,6-η)-1-[(<i>Z</i>)-1-iodo-2-phenylethenyl]cycloocta-1,5-diene}ruthenium(II)‒diiodine (2/1)
Slugovc, Christian; Kirchner, Karl; Mereiter, Kurt; Acta Crystallographica Section E 61 (2005) m1646–m1648; doi:10.1107/S1600536805022944

data_2206422
_publ_section_title
;(Hydridotripyrazolylborato)iodo{(1,2,5,6-\h)-1-[(<i>Z</i>)-1-iodo-2-phenylethenyl]cycloocta-1,5-diene}ruthenium(II)--diiodine
 (2/1)
;
_journal_coeditor_code           FL6177
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1646
_journal_page_last               m1648
_journal_paper_doi               10.1107/S1600536805022944
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru (C9 H10 B N6) I (C16 H17 I)], 0.5I2'
_chemical_formula_moiety         'C25 H27 B I2 N6 Ru, 0.5I2'
_chemical_formula_sum            'C25 H27 B I3 N6 Ru'
_chemical_formula_weight         904.11
_chemical_name_systematic
;
(Hydridotripyrazolylborato)iodo{(1,2,5,6-\h)-1-[(Z)-1-iodo-2-
phenylethenyl]cycloocta-1,5-diene}ruthenium(II)--diiodine (2/1)
;
_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
_cell_angle_alpha                75.670(10)
_cell_angle_beta                 71.870(10)
_cell_angle_gamma                77.490(10)
_cell_formula_units_Z            2
_cell_length_a                   10.716(3)
_cell_length_b                   10.979(3)
_cell_length_c                   13.307(4)
_cell_measurement_reflns_used    702
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.42
_cell_volume                     1424.9(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19965
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.48
_refine_diff_density_min         -1.86
_refine_ls_extinction_coef       0.00149(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w= 1/[\s^2^(Fo^2^)+(0.0261P)^2^+2.9155P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                6949
_reflns_number_total             8224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6177.cif
_cod_data_source_block           I
_cod_database_code               2206422
_cod_database_fobs_code          2206422