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_7056366
_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           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.2920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4624(3)
_cell_length_b                   9.9201(3)
_cell_length_c                   17.3772(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.26
_cell_volume                     1626.59(9)
_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      80(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14043
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         4.274
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.7283
_exptl_absorpt_correction_T_min  0.5611
_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             856
_exptl_crystal_size_max          0.100
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_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0085P)^2^+1.3960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3564
_reflns_number_total             3719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01602f2.cif
_cod_data_source_block           kru090p
_cod_database_code               7056366
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              18928