Phase transformations in a double complex salt of ruthenium nitrosyl anion with tetraamine-palladium cation
Kostin, Gennadiy; Filatov, Evgeny; Pishchur, Denis P.; Kuratieva, Natalia; Korenev, Sergey; CrystEngComm  (2020) –; doi:10.1039/D0CE00441C

data_7240451
_publ_section_title
;
 Phase transformations in a double complex salt of ruthenium nitrosyl
 anion with tetraamine-palladium cation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00441C
_journal_year                    2020
_chemical_formula_moiety         'H13 N9 O10 Pd Ru'
_chemical_formula_sum            'H13 N9 O10 Pd Ru'
_chemical_formula_weight         506.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-24 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.148(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.851(2)
_cell_length_b                   7.792(2)
_cell_length_c                   12.456(3)
_cell_measurement_reflns_used    2355
_cell_measurement_temperature    383(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.62
_cell_volume                     735.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      383(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6160
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         27.833
_diffrn_reflns_theta_min         1.694
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.786
_exptl_transmission_factor_min   0.654
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0156P)^2^+2.5446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1333
_reflns_number_total             1837
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0ce00441c2.cif
_cod_data_source_block           kru217m
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               7240451
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              69838
_shelx_hkl_checksum              28746