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_7056369
_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         'C13 H17 Cl2 N5 O6 Ru'
_chemical_formula_sum            'C13 H17 Cl2 N5 O6 Ru'
_chemical_formula_weight         511.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-14 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.386(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7379(10)
_cell_length_b                   10.3204(12)
_cell_length_c                   20.607(2)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.79
_cell_volume                     2070.9(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.993
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12999
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.977
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.6978
_exptl_absorpt_correction_T_min  0.4921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0713P)^2^+4.3230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3452
_reflns_number_total             3917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01602f2.cif
_cod_data_source_block           bor165
_cod_database_code               7056369
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              67153