Synthesis and Photophysical Properties of Trimetallic Acetylide Complexes with a 1,3,5-Triazine Core
Hu, Quan Yuan; Lu, Wei Xin; Tang, Hong Ding; Sung, Herman H. Y.; Wen, Ting Bin; Williams, Ian D.; Wong, George K. L.; Lin, Zhenyang; Jia, Guochen; Organometallics 24 (2005) 3966–; doi:10.1021/om0502133

data_4075858
_publ_section_title
;
 Synthesis and Photophysical Properties of Trimetallic Acetylide Complexes
 with a 1,3,5-Triazine Core
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3966
_journal_paper_doi               10.1021/om0502133
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety
'C183 H156 Cl3 N3 P12 Ru3, (C6H6), (C6H14), 5 (CH2Cl2), 1.5(H2O)'
_chemical_formula_sum            'C200 H189 Cl13 N3 O1.5 P12 Ru3'
_chemical_formula_weight         3794.24
_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                96.925(4)
_cell_angle_beta                 103.277(4)
_cell_angle_gamma                90.856(4)
_cell_formula_units_Z            2
_cell_length_a                   18.274(4)
_cell_length_b                   18.582(4)
_cell_length_c                   27.929(6)
_cell_measurement_reflns_used    4252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      2.28
_cell_volume                     9154(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.1703
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67316
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3910
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2084
_refine_ls_number_reflns         31932
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                16426
_reflns_number_total             31932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0502133si20050320_085320.cif
_cod_data_source_block           hu13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C200 H189 Cl13 N3 O1.50 P12 Ru3'
_cod_database_code               4075858