Influence of pyridine-like ligands on the structure, photochemical and biological properties of nitro-nitrosyl ruthenium complexes.
Kostin, Gennadiy; Mikhailov, Artem Alexandrovich; Kuratieva, Natalia; Pishchur, Denis P.; Zharkov, Dmitry O.; Grin, Inga Rostislavovna; New J. Chem. 41 (2017) 7758–7765; doi:10.1039/C7NJ01602F

data_7056367
_publ_section_title
;
 Influence of pyridine-like ligands on the structure, photochemical and
 biological properties of nitro-nitrosyl ruthenium complexes.
;
_journal_issue                   15
_journal_name_full               'New J. Chem.'
_journal_page_first              7758
_journal_page_last               7765
_journal_paper_doi               10.1039/C7NJ01602F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C12 H15 N5 O6 Ru'
_chemical_formula_sum            'C12 H15 N5 O6 Ru'
_chemical_formula_weight         426.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-09 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.1040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1411(10)
_cell_length_b                   9.5372(3)
_cell_length_c                   13.4951(5)
_cell_measurement_reflns_used    9183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.62
_cell_volume                     3252.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.2k'
_computing_publication_material  'Diamond 3.2k'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12076
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.674
_diffrn_reflns_theta_min         2.282
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.8054
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 2528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5873
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                5672
_reflns_number_total             5873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01602f2.cif
_cod_data_source_block           art002b
_cod_database_code               7056367
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              40600