Synthesis of Ru2Br(mu-O2CC6H4-R)4 (R = o-Me, m-Me, p-Me) Using Microwave Activation: Structural and Magnetic Properties
Delgado-Martinez, P.; Elvira-Bravo, A.; Gonzalez-Prieto, R.; Priego, J.L.; Jimenez-Aparicio, R.; Torres, M.R.; Inorganics 2 (2014) 524–536; doi:10.3390/inorganics2030524

data_1556465
_publ_section_title
;
 Synthesis of Ru2Br(mu-O2CC6H4-R)4 (R = o-Me, m-Me, p-Me) Using Microwave
 Activation: Structural and Magnetic Properties
;
_journal_name_full               Inorganics
_journal_page_first              524
_journal_page_last               536
_journal_paper_doi               10.3390/inorganics2030524
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C32 H28 Br O8 Ru2'
_chemical_formula_weight         822.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.071(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0936(4)
_cell_length_b                   11.1271(4)
_cell_length_c                   21.8306(7)
_cell_measurement_reflns_used    4459
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3664
_cell_measurement_theta_min      3.3687
_cell_volume                     3149.08(18)
_computing_cell_refinement
; 
'Mon Mar 03 15:59:24 2014' 
;
_computing_data_collection
; 
'Mon Mar 03 15:59:24 2014' 
;
_computing_data_reduction
; 
'Mon Mar 03 15:59:24 2014' 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3317
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15156
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Mon Mar 03 15:59:24 2014' 
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.3800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0551P)^2^+3.4578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                4452
_reflns_number_total             6181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cif-compound_2.cif
_cod_data_source_block           aeb11
_cod_original_cell_volume        3149.07(18)
_cod_database_code               1556465