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_7003747
_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 Fe2 O5 '
_chemical_formula_sum            'C18 H14 Fe2 O5'
_chemical_formula_weight         422.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000(7)
_cell_angle_beta                 106.3366(8)
_cell_angle_gamma                90.0000(7)
_cell_formula_units_Z            4
_cell_length_a                   11.1421(19)
_cell_length_b                   13.0886(18)
_cell_length_c                   11.895(2)
_cell_measurement_reflns_used    5036
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1664.7(5)
_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 0.976
_diffrn_measured_fraction_theta_max 0.977
_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  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13036
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3720
_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/[0.0003Fo^2^ + 1.0800\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                3118
_reflns_number_total             3727
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b719331a.txt
_cod_data_source_block           '__tuchi72'
_cod_original_formula_sum        'C18 H14 Fe2 O5 '
_cod_database_code               7003747