μ4-Dicarbyne complex with a dimetallacyclobutatriene core: A new binding mode of C2 species
Terada, Masako; Higashihara, Gou; Inagaki, Akiko; Akita, Munetaka; Chemical Communications (Cambridge, United Kingdom)  (2003) 2984–2985; doi:10.1039/b310484b

data_7113603
_publ_section_title
;
 \m4-Dicarbyne complex with a dimetallacyclobutatriene core:
  A new binding mode of C2 species
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   24
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2984
_journal_page_last               2985
_journal_paper_doi               10.1039/b310484b
_journal_year                    2003
_chemical_formula_moiety         'C62.40 H58.50 Fe2 O9.85 Ru2 '
_chemical_formula_sum            'C62.4 H58.5 Fe2 O9.85 Ru2'
_chemical_formula_weight         1279.88
_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'
_audit_creation_date             'Sat Jul  5 23:50:46 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 94.693(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4754(6)
_cell_length_b                   25.543(2)
_cell_length_c                   24.493(2)
_cell_measurement_reflns_used    26163
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.1
_cell_volume                     5908.2(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR88
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29677
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.90
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     669
_refine_ls_number_reflns         4613
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                4613
_reflns_number_total             12677
_reflns_threshold_expression     >2.0sigma(I)
_cod_duplicate_entry             7103912
_cod_data_source_file            b310484b.txt
_cod_data_source_block           compound_3
_cod_original_cell_volume        5908.3(7)
_cod_original_formula_sum        'C62.40 H58.50 Fe2 O9.85 Ru2 '
_cod_database_code               7113603