Constructions of 2D-Metallamacrocycles Using Half-Sandwich RuII2Precursors: Synthesis, Molecular Structures, and Self-Selection for a Single Linkage Isomer
Shanmugaraju, Sankarasekaran; Bar, Arun Kumar; Joshi, Sachin A.; Patil, Yogesh P.; Mukherjee, Partha Sarathi; Organometallics 30 (2011) 1951–; doi:10.1021/om2000019

data_4064262
_publ_section_title
;
 Constructions of 2D-Metallamacrocycles Using Half-Sandwich
 RuII2Precursors: Synthesis, Molecular Structures, and Self-Selection for
 a Single Linkage Isomer
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1951
_journal_paper_doi               10.1021/om2000019
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
'C50 H44 N2 O4 Ru2, C50 H43 N2 O4 Ru2, 4(C F3 O3 S), 3(O)'
_chemical_formula_sum            'C52 H44 F6 N2 O11.5 Ru2 S2'
_chemical_formula_weight         1261.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.572(3)
_cell_angle_beta                 114.973(4)
_cell_angle_gamma                90.672(4)
_cell_formula_units_Z            4
_cell_length_a                   18.270(3)
_cell_length_b                   18.499(3)
_cell_length_c                   19.008(3)
_cell_measurement_temperature    150(2)
_cell_volume                     5479.4(16)
_computing_cell_refinement       'Bruker kappa apex ccd'
_computing_data_collection       'Bruker kappa apex ccd'
_computing_data_reduction        'Bruker saint'
_computing_molecular_graphics    ortep-III
_computing_publication_material  WinGX1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1644
_diffrn_reflns_av_sigmaI/netI    0.2409
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58071
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.038
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         22275
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.3129
_refine_ls_R_factor_gt           0.2370
_refine_ls_shift/su_max          0.215
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+116.4916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4093
_refine_ls_wR_factor_ref         0.4447
_reflns_number_gt                12618
_reflns_number_total             22275
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om2000019_si_002.cif
_cod_data_source_block           complex-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5479.4(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064262