Synthesis and Characterization of Nitrosyl Diruthenium Complexes. Interaction between NO and CO across the Metal-Metal Bond
Baocheng Han; Jianguo Shao; Zhongping Ou; Tuan D. Phan; Jing Shen; John L. Bear; Karl M. Kadish; Inorganic Chemistry 43 (2004) 7741–7751; doi:10.1021/ic048983e

data_4312071
_publ_section_title
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 Synthesis and Characterization of Nitrosyl Diruthenium Complexes.
 Interaction between NO and CO across the Metal-Metal Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7741
_journal_page_last               7751
_journal_paper_doi               10.1021/ic048983e
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C52 H44 N10 O2 Ru2'
_chemical_formula_weight         1043.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.197(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1854(19)
_cell_length_b                   18.997(3)
_cell_length_c                   20.240(3)
_cell_measurement_reflns_used    1487
_cell_measurement_temperature    219(2)
_cell_measurement_theta_max      19.454
_cell_measurement_theta_min      2.314
_cell_volume                     4596.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      219(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.2449
_diffrn_reflns_av_sigmaI/netI    0.4619
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28210
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.8709
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.000009(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.762
_refine_ls_R_factor_all          0.2863
_refine_ls_R_factor_gt           0.0690
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                3028
_reflns_number_total             10441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048983esi20040727_052314.cif
_cod_data_source_block           1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        4596.2(13)
_cod_database_code               4312071