Aqua and Diethyl Ether PNNP Complexes of Ruthenium(II): Structure and Solution Behavior
Schotes, Christoph; Ranocchiari, Marco; Mezzetti, Antonio; Organometallics 30 (2011) 3596–; doi:10.1021/om200289x

data_4064709
_publ_section_title
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 Aqua and Diethyl Ether PNNP Complexes of Ruthenium(II): Structure and
 Solution Behavior
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_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3596
_journal_paper_doi               10.1021/om200289x
_journal_volume                  30
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C46 H44 Cl5 F6 N2 O P3 Ru'
_chemical_formula_sum            'C46 H44 Cl5 F6 N2 O P3 Ru'
_chemical_formula_weight         1126.06
_chemical_name_common            cis-beta-[RuCl(OH2)(PNNP)(PNNP)]_2CH2Cl2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                71.278(2)
_cell_angle_beta                 81.209(2)
_cell_angle_gamma                82.365(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6344(11)
_cell_length_b                   12.6473(12)
_cell_length_c                   17.2954(17)
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.29
_cell_volume                     2372.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            94268
_diffrn_reflns_theta_full        36.18
_diffrn_reflns_theta_max         36.18
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.8821
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2004/1
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.983
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         22583
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+1.1164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                16679
_reflns_number_total             22583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200289x_si_001.cif
_cod_data_source_block           new
_cod_depositor_comments
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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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4064709