Study of the interaction of water with the aqua-soluble dimeric complex [RuCp(PTA)2-mu-CN-1 kappa C:2 kappa^2^ N-RuCp(PTA)2](CF3SO3) (PTA = 1,3,5-triaza-7-phosphaadamantane) by neutron and X-ray diffraction in solution
Manuel Serrano-Ruiz; Silvia Imberti; Leonardo Bernasconi; Nazira Jadagayeva; Franco Scalambra; Antonio Romerosa; Chem.Commun. 50 (2014) 11587–; doi:10.1039/C4cc05225K

data_7115691
_publ_section_title
;
 Study of the interaction of water with the aqua-soluble dimeric complex
 [RuCp(PTA)2-mu-CN-1 kappa C:2 kappa^2^ N-RuCp(PTA)2](CF3SO3) (PTA =
 1,3,5-triaza-7-phosphaadamantane) by neutron and X-ray diffraction in
 solution
;
_journal_name_full               Chem.Commun.
_journal_page_first              11587
_journal_paper_doi               10.1039/C4cc05225K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C35 H76 Cl N13 O9 P4 Ru2'
_chemical_formula_weight         1184.55
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.9270(10)
_cell_angle_beta                 73.1200(10)
_cell_angle_gamma                76.5130(10)
_cell_formula_units_Z            1
_cell_length_a                   14.5313(7)
_cell_length_b                   17.5256(8)
_cell_length_c                   18.3097(9)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.958
_cell_measurement_theta_min      4.722
_cell_volume                     4067.1(3)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21874
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.841
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         14015
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+16.9505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                12264
_reflns_number_total             14015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05225k2.cif
_cod_data_source_block           c:\sir97\manuel\547cr\547crs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'tTriclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115691