Crystal structure, electrochemical and spectroscopic investigation of <i>mer</i>-tris-[2-(1<i>H</i>-imidazol-2-yl-κ<i>N</i><sup>3</sup>)pyrimidine-κ<i>N</i><sup>1</sup>]ruthenium(II) bis-(hexa-fluorido-phosphate) trihydrate.
Bibi, Naheed; Guerra, Renan Barrach; Huamaní, Luis Enrique Santa Cruz; Formiga, André Luiz Barboza; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 874–877; doi:10.1107/S2056989018007995

data_2312116
_publ_section_title
;
 Crystal structure, electrochemical and spectroscopic investigation of
 <i>mer</i>-tris-[2-(1<i>H</i>-imidazol-2-yl-&#x3ba;<i>N</i><sup>3</sup>)pyrimidine-&#x3ba;<i>N</i><sup>1</sup>]ruthenium(II)
 bis-(hexa-fluorido-phosphate) trihydrate.
;
_journal_coeditor_code           WM5447
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              874
_journal_page_last               877
_journal_paper_doi               10.1107/S2056989018007995
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ru (C7 H6 N4)3] (P F6)2, 3H2 O'
_chemical_formula_moiety         'C21 H18 N12 Ru 2+, 2(F6 P -), 3(H2 O)'
_chemical_formula_sum            'C21 H18 F12 N12 O3 P2 Ru'
_chemical_formula_weight         883.49
_chemical_name_systematic
'<i>mer</i>-Tris[2-(1<i>H</i>-imidazol-2-yl-\k<i>N</i>^3^)pyrimidine-\k^2^<i>N</i>^1^]ruthenium(II) bis(hexafluoridophosphate) trihydrate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled Apr 26 2018 14:31:14 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.937(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0162(5)
_cell_length_b                   13.6078(5)
_cell_length_c                   18.3382(7)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      3.87
_cell_volume                     3199.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25003
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.855
_diffrn_reflns_theta_min         3.868
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.017
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.067
_refine_diff_density_max         3.624
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1495P)^2^+5.4202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                4930
_reflns_number_total             5754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5447sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312116
_shelx_estimated_absorpt_t_min   0.596
_shelx_estimated_absorpt_t_max   0.689
_shelx_hkl_checksum              10813
_shelx_res_checksum              84632
_cod_database_fobs_code 2312116