Regulation of NO Uptake in Flexible Ru Dimer Chain Compounds with Highly Electron Donating Dopants.
Zhang, Jun; Kosaka, Wataru; Fukunaga, Hiroki; Kitagawa, Susumu; Takata, Masaki; Miyasaka, Hitoshi; Inorganic chemistry 55 (2016) 12085–12092; doi:10.1021/acs.inorgchem.6b02349

data_4349306
_publ_section_title
;
 Regulation of NO Uptake in Flexible Ru Dimer Chain Compounds with Highly
 Electron Donating Dopants.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12085
_journal_page_last               12092
_journal_paper_doi               10.1021/acs.inorgchem.6b02349
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C46 H40 Cl4 N2 O12 Ru2'
_chemical_formula_sum            'C46 H40 Cl4 N2 O12 Ru2'
_chemical_formula_weight         1156.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.95(4)
_cell_angle_beta                 86.50(6)
_cell_angle_gamma                80.67(6)
_cell_formula_units_Z            1
_cell_length_a                   9.672(12)
_cell_length_b                   10.399(11)
_cell_length_c                   11.807(14)
_cell_measurement_reflns_used    4606
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      1.99
_cell_volume                     1169(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9249
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.730
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             582.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^+2.2408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4264
_reflns_number_total             4926
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b02349_si_002.cif
_cod_data_source_block           Ru-o-OMe-phz-dcm
_cod_database_code               4349306
_shelx_res_checksum              91608
_shelx_hkl_checksum              61188