A new class of near-infrared electrochromic oxamide-based dinuclear ruthenium complexes.
Rastegar, Majid F.; Todd, Erin K.; Tang, Hongding; Wang, Zhi Yuan; Organic letters 6 (2004) 4519–4522; doi:10.1021/ol048021b

data_1506930
_publ_section_title
;
 A new class of near-infrared electrochromic oxamide-based dinuclear
 ruthenium complexes.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              4519
_journal_page_last               4522
_journal_paper_doi               10.1021/ol048021b
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C60 H54 F12 N10 O4 P2 Ru2'
_chemical_formula_weight         1471.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 95.192(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.413(3)
_cell_length_b                   12.631(3)
_cell_length_c                   22.655(5)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    207(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.52
_cell_volume                     3252.5(14)
_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      207(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21541
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.7453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.408
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0526P)^2^+9.5351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                4824
_reflns_number_total             6333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol048021bsi20040928_113610.cif
_cod_data_source_block           cu402b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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        3252.6(13)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               1506930