Comparative study of [RuClCp(HdmoPTA-κP)(PPh3)][CF3SO3] and the heterobimetallic complexes [RuClCp(PPh3)-μ-dmoPTA-1κP:2κ2N,N'-M(acac-κ2O,O')2] (M=Co, Ni, Zn; dmoPTA=3,7-dimethyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane).
Mena-Cruz, Adrián; Lorenzo-Luis, Pablo; Passarelli, Vincenzo; Romerosa, Antonio; Serrano-Ruiz, Manuel; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3237–3244; doi:10.1039/c0dt00571a

data_7015071
_publ_section_title
;
 Comparative study of [RuClCp(HdmoPTA-\kP)(PPh3)][CF3SO3] and the
 heterobimetallic complexes
 [RuClCp(PPh3)-\m-dmoPTA-1\kP:2\k2N,N'-M(acac-\k2O,O')2] (M=Co, Ni, Zn;
 dmoPTA=3,7-dimethyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3237
_journal_page_last               3244
_journal_paper_doi               10.1039/c0dt00571a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C40 H52 Cl N3 O5 P2 Ru Zn'
_chemical_formula_weight         918.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.068(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2069(14)
_cell_length_b                   35.572(4)
_cell_length_c                   9.9461(12)
_cell_measurement_reflns_used    2908
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      47.097
_cell_measurement_theta_min      4.580
_cell_volume                     4128.6(8)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22298
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.085
_refine_diff_density_max         2.830
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+46.1999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                6530
_reflns_number_total             7309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00571a.txt
_cod_data_source_block           c:\sir2004\adrian\adruzn_241110\adruzns
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015071