Photo-aquation of cis-[RuCl2(mPTA)4](CF3SO3)4 in water (mPTA = N-methyl-1,3,5-triaza-7-phosphaadamantane).
Girotti, Rugiada; Romerosa, Antonio; Mañas, Sonia; Serrano-Ruiz, Manuel; Perutz, Robin; Dalton transactions (Cambridge, England : 2003) 40 (2011) 828–836; doi:10.1039/c0dt00885k

data_7014475
_publ_section_title
;
 Photo-aquation of cis-[RuCl2(mPTA)4](CF3SO3)4 in water (mPTA =
 N-methyl-1,3,5-triaza-7-phosphaadamantane).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              828
_journal_page_last               836
_journal_paper_doi               10.1039/c0dt00885k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C24 H45 Cl2 F9 N9 O11 P3 Ru S3'
_chemical_formula_weight         1167.75
_chemical_name_systematic
;
?
;
_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                72.418(5)
_cell_angle_beta                 71.313(5)
_cell_angle_gamma                89.160(5)
_cell_formula_units_Z            2
_cell_length_a                   13.246(5)
_cell_length_b                   13.399(5)
_cell_length_c                   14.017(5)
_cell_measurement_reflns_used    7297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.86
_cell_measurement_theta_min      3.200
_cell_volume                     2237.2(14)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11677
_diffrn_reflns_theta_full        24.43
_diffrn_reflns_theta_max         24.43
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2219
_reflns_number_gt                5423
_reflns_number_total             7297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00885K.TXT
_cod_data_source_block           ru3mptas
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014475