Polymorphs and co-crystal with half-sandwich Ru(ii) dimers [(η6-arene)RuX2]2
Bacchi, Alessia; Cantoni, Giulia; Pelagatti, Paolo; CrystEngComm 15 (2013) 6722–; doi:10.1039/c3ce40618k

data_7210282
_publ_section_title
;
 Polymorphs and co-crystal with half-sandwich Ru(ii) dimers
 [(\h6-arene)RuX2]2
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6722
_journal_paper_doi               10.1039/c3ce40618k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C20 H28 I4 Ru2'
_chemical_formula_weight         978.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2720(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4318(9)
_cell_length_b                   8.4683(7)
_cell_length_c                   13.9990(1)
_cell_measurement_reflns_used    4095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.519
_cell_measurement_theta_min      5.349
_cell_volume                     1307.36(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Altomare et al. 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       '\w scan'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14187
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    5.882
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.510684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS procedure'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0288P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                1972
_reflns_number_total             2693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40618k.txt
_cod_data_source_block           1a
_cod_original_cell_volume        1307.4(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7210282