Stepwise assembly of linearly-aligned Ru‒M‒Ru (M = Pd, Pt) heterotrimetallic complexes with σ-4-ethynylpyridine spacer
Ge, Qingchun; Hor, T. S. Andy; Dalton Transactions  (2008) 2929–2936; doi:10.1039/b719820e

data_7003809
_publ_section_title
;
 Stepwise assembly of linearly-aligned Ru--M--Ru (M = Pd, Pt)
 heterotrimetallic complexes with \s-4-ethynylpyridine spacer
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              2929
_journal_page_last               2936
_journal_paper_doi               10.1039/b719820e
_journal_year                    2008
_chemical_formula_sum            'C59 H51 F6 N2 O2.5 P5 Ru'
_chemical_formula_weight         1197.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 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            8
_cell_length_a                   25.6097(6)
_cell_length_b                   25.6097(6)
_cell_length_c                   27.9465(8)
_cell_measurement_reflns_used    7955
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.45
_cell_measurement_theta_min      2.16
_cell_volume                     18328.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0861
_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^)+(0.1924P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2629
_reflns_number_gt                6305
_reflns_number_total             8072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719820e.txt
_cod_data_source_block           5437
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      I-42d
_cod_original_formula_sum        'C59 H51 F6 N2 O2.50 P5 Ru'
_cod_database_code               7003809