Crystal structure and magnetic study of the complex salt [RuCp(PTA)~2~‒μ-CN-1κ<i>C</i>:2κ<i>N</i>‒RuCp(PTA)~2~][Re(NO)Br~4~(EtOH)~0.5~(MeOH)~0.5~]
Pacheco, Mario; Alvarez, Natalia; Cuevas, Alicia; Romerosa, Antonio; Lloret, Francesc; Kremer, Carlos; Acta Crystallographica Section E 77 (2021) 749–754; doi:10.1107/S2056989021006381

data_2243861
_publ_section_title
;
 Crystal structure and magnetic study of the complex salt
 [RuCp(PTA)~2~--\m-CN-1\k<i>C</i>:2\k<i>N</i>--RuCp(PTA)~2~][Re(NO)Br~4~(EtOH)~0.5~(MeOH)~0.5~]
;
_journal_coeditor_code           EX2046
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              749
_journal_page_last               754
_journal_paper_doi               10.1107/S2056989021006381
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Ru (C N) (C5 H5)2 (C6 H12 N3 P)4]2 [Re Br4 (N O) (C H4 O)0.5 (C2 H6 O)0.5]2'
_chemical_formula_moiety
'2(C35 H58 N13 P4 Ru2 +), 2(C1.5 H5 Br4 N O2 Re -)'
_chemical_formula_sum            'C73 H126 Br8 N28 O4 P8 Re2 Ru4'
_chemical_formula_weight         3123.73
_chemical_name_systematic
;\m-Cyanido-\k^2^<i>C</i>:<i>N</i>-bis[(\h^5^-cyclopentadienyl)bis(3,5,7-triazaphosphaadamantane-\k<i>P</i>)ruthenium(II)]
tetrabromido(ethanol/methanol-\k<i>O</i>)nitrosylrhenate(II)
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.9140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6027(4)
_cell_length_b                   17.7075(6)
_cell_length_c                   23.0252(9)
_cell_measurement_reflns_used    125
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.9129
_cell_measurement_theta_min      3.0751
_cell_volume                     5027.7(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 venture diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56882
_diffrn_reflns_theta_full        24.737
_diffrn_reflns_theta_max         24.737
_diffrn_reflns_theta_min         2.832
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.350
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0568P)^2^+32.4246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                6494
_reflns_number_total             8565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2046sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243861
_shelx_hkl_checksum              73884
_shelx_res_checksum              82105
_cod_database_fobs_code 2243861