Dendronized Diruthenium Compounds via the Copper(I)-Catalyzed Click Reaction
Wei-Zhong Chen; Phillip E. Fanwick; Tong Ren; Inorganic Chemistry 46 (2007) 3429–3431; doi:10.1021/ic0702623

data_4308226
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
Dendronized Diruthenium Compounds via the Copper(I)-Catalyzed Click Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3429
_journal_page_last               3431
_journal_paper_doi               10.1021/ic0702623
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C71 H51 Cl13 N11 O2 Ru2'
_chemical_formula_sum            'C71 H51 Cl13 N11 O2 Ru2'
_chemical_formula_weight         1753.30
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             5-10-05
_audit_creation_method           SHELXL_and_local_programs
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   29.1361(13)
_cell_length_b                   29.1361(13)
_cell_length_c                   55.364(3)
_cell_measurement_reflns_used    29746
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     40702(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9874
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            29746
_diffrn_reflns_theta_full        24.1
_diffrn_reflns_theta_max         24.12
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.8966
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             15822
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_platon_squeeze_details
' ?                                                                     '
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         11758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0670P)^2^+100.1725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.130
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                8442
_reflns_number_total             11758
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic0702623_si.cif
_cod_data_source_block           CHEN01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4308226