Unusual monodentate binding of a C-NONOate ligand in the nitrosyl complex (OEP)Ru(NO)(η1-ONN(t-Bu)O)
Xu, Nan; Bevak, Alexander; Roesch, Joseph; Armstrong, Bernadette; Abucayon, Erwin; Bell, Zachary; Powell, Douglas R.; Richter-Addo, George B.; Inorganica Chimica Acta 507 (2020) 119567–; doi:10.1016/j.ica.2020.119567

data_1564876
_publ_section_title
;
 Unusual monodentate binding of a C-NONOate ligand in the nitrosyl complex
 (OEP)Ru(NO)(\h1-ONN(t-Bu)O)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119567
_journal_paper_doi               10.1016/j.ica.2020.119567
_journal_volume                  507
_journal_year                    2020
_chemical_formula_moiety         'C40 H53 N7 O3 Ru'
_chemical_formula_sum            'C40 H53 N7 O3 Ru'
_chemical_formula_weight         780.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.403(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0467(19)
_cell_length_b                   15.6792(13)
_cell_length_c                   12.9306(11)
_cell_measurement_reflns_used    12151
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     4409.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43241
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.596
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
TWINABS 2008/4 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         19981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+3.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16246
_reflns_number_total             19981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-507-119567.cif
_cod_data_source_block           12031n_sq
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1564876
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              20088
_shelx_hkl_checksum              8188
_shelx_fab_checksum              84245