Experimental and theoretical aspects of the haptotropic rearrangement of diiron and diruthenium carbonyl complexes bound to 4,6,8-trimethylazulene
Tsuchiya, Kazuhiro; Ideta, Keiko; Mogi, Koichi; Sunada, Yusuke; Nagashima, Hideo; Dalton Transactions  (2008) 2708–2716; doi:10.1039/b719331a

data_7003748
_publ_section_title
;
 Experimental and theoretical aspects of the haptotropic rearrangement
 of diiron and diruthenium carbonyl complexes bound to
 4,6,8-trimethylazulene
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              2708
_journal_page_last               2716
_journal_paper_doi               10.1039/b719331a
_journal_year                    2008
_chemical_formula_moiety         'C18 H14 O5 Ru2 '
_chemical_formula_sum            'C18 H14 O5 Ru2'
_chemical_formula_weight         512.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.721(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.262(7)
_cell_length_b                   14.046(10)
_cell_length_c                   13.427(10)
_cell_measurement_reflns_used    5870
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1735(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20376
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3944
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0004Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3444
_reflns_number_total             3951
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b719331a.txt
_cod_data_source_block           '__tuchi74'
_cod_original_formula_sum        'C18 H14 O5 Ru2 '
_cod_database_code               7003748