Synthesis and crystal structure of nitrosoruthenium complexes cis-[Ru(NO)Py2Cl2(OH)] and cis-[Ru(NO)Py2Cl2(H2O)]Cl. Photoinduced transformations of cis-[Ru(NO)Py2Cl2(OH)]
Makhinya, Alexander N.; Il’in, Maxim A.; Yamaletdinov, Ruslan D.; Korolkov, Ilya V.; Baidina, Iraida A.; New J. Chem. 40 (2016) 10267–; doi:10.1039/C6NJ02425D

data_7055837
_publ_section_title
;
 Synthesis and crystal structure of nitrosoruthenium complexes
 cis-[Ru(NO)Py2Cl2(OH)] and cis-[Ru(NO)Py2Cl2(H2O)]Cl. Photoinduced
 transformations of cis-[Ru(NO)Py2Cl2(OH)]
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10267
_journal_paper_doi               10.1039/C6NJ02425D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         cis-[Ru(NO)Py2Cl2(OH)]
_chemical_formula_sum            'C10 H11 Cl2 N3 O2 Ru'
_chemical_formula_weight         377.18
_chemical_name_systematic        cis-hydroxodichlorodipyridinenitrosylruthenium
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-10-14 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5946(3)
_cell_length_b                   12.2931(2)
_cell_length_c                   14.9170(3)
_cell_measurement_reflns_used    4088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      3.25
_cell_volume                     2676.30(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24394
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         3.247
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_correction_T_min  0.7766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.2307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3211
_reflns_number_total             4088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02425d2.cif
_cod_data_source_block           global
_cod_depositor_comments
;
Adding full bibliography for 7055837--7055839.cif.

2018-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H22 Cl4 N6 O4 Ru2'
_cod_original_formula_weight         754.37
_cod_original_formula_units_Z            4
_cod_database_code               7055837
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.834
_shelx_res_checksum              55855