Diruthenium Complexes with Bridging Diethynyl Polyaromatic Ligands: Synthesis, Spectroelectrochemistry, and Theoretical Calculations
Zhang, Jing; Zhang, Ming-Xing; Sun, Chao-Fang; Xu, Meng; Hartl, František; Yin, Jun; Yu, Guang-Ao; Rao, Li; Liu, Sheng Hua; Organometallics 34 (2015) 3967–; doi:10.1021/acs.organomet.5b00276

data_4086198
_publ_section_title
;
 Diruthenium Complexes with Bridging Diethynyl Polyaromatic Ligands:
 Synthesis, Spectroelectrochemistry, and Theoretical Calculations
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3967
_journal_paper_doi               10.1021/acs.organomet.5b00276
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C93 H90 O P4 Ru2'
_chemical_formula_weight         1549.67
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.380(3)
_cell_length_b                   25.380(3)
_cell_length_c                   11.8756(13)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.27
_cell_volume                     7649.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49646
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_correction_T_min  0.8498
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+14.1647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                5427
_reflns_number_total             7259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00276_si_002.cif
_cod_data_source_block           e:\130527c\work\mo_130527c_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4086197--4086198.cif.
;
_cod_original_cell_volume        7649.8(15)
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               4086198