Reaction of FcCCC(O)R (Fc = ferrocenyl) with Ru3(CO)12 leading to unexpected nitro-group reduced ruthenoles and 1,2-CO-inserted triruthenium clusters
Xu, Lei; Jiang, Liping; Li, Shasha; Zhang, Guofang; Zhang, Weiqiang; Gao, Ziwei; RSC Advances 8 (2018) 25268–; doi:10.1039/C8RA04548H

data_7231166
_publ_section_title
;
 Reaction of FcC&#xE002;CC(O)R (Fc = ferrocenyl) with Ru3(CO)12 leading to
 unexpected nitro-group reduced ruthenoles and 1,2-CO-inserted
 triruthenium clusters
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              25268
_journal_paper_doi               10.1039/C8RA04548H
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C27 H12 Fe O11 Ru3 S'
_chemical_formula_weight         903.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-30 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.971(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.659(3)
_cell_length_b                   10.0342(19)
_cell_length_c                   33.191(7)
_cell_measurement_reflns_used    45518
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.35
_cell_volume                     5753.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            76940
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.8121
_exptl_absorpt_correction_T_min  0.7508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0138P)^2^+20.1280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                5227
_reflns_number_total             5660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra04548h2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        5753.4(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7231166