Hydrogen Bond Optimization via Molecular Design for the Fabrication of Crystalline Organometallic Wheel-and-Axle Compounds Based on Half-Sandwich Ru(II) Units
Bacchi, Alessia; Cantoni, Giulia; Granelli, Matteo; Mazza, Simona; Pelagatti, Paolo; Rispoli, Gabriele; Crystal Growth & Design 11 (2011) 5039–; doi:10.1021/cg200940j

data_4501236
_publ_section_title
;
 Hydrogen Bond Optimization via Molecular Design for the Fabrication of
 Crystalline Organometallic Wheel-and-Axle Compounds Based on
 Half-Sandwich Ru(II) Units
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5039
_journal_paper_doi               10.1021/cg200940j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C19 H25 Cl2 N O3 Ru'
_chemical_formula_weight         487.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   9.967(4)
_cell_length_b                   21.173(9)
_cell_length_c                   43.90(2)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      4
_cell_volume                     9264(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            13629
_diffrn_reflns_theta_full        19.80
_diffrn_reflns_theta_max         19.80
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS procedure'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2090
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+98.2893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                1982
_reflns_number_total             2090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200940j_si_002.cif
_cod_data_source_block           3.H2O
_cod_original_sg_symbol_H-M      F2dd
_cod_database_code               4501236