<i>trans</i>-Dichlorido(2,2-dimethylpropane-1,3-diamine)bis(triphenylphosphane)ruthenium(II)
Khanfar, Monther A.; Warad, Ismail; AlDamen, Murad A.; Acta Crystallographica Section E 66 (2010) m731–m732; doi:10.1107/S1600536810019276

data_2226700
_publ_section_title
;
 <i>trans</i>-Dichlorido(2,2-dimethylpropane-1,3-diamine)bis(triphenylphosphane)ruthenium(II)
;
_journal_coeditor_code           TK2679
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m731
_journal_page_last               m732
_journal_paper_doi               10.1107/S1600536810019276
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru Cl2 (C5 H14 N2) (C18 H15 P)2]'
_chemical_formula_sum            'C41 H44 Cl2 N2 P2 Ru'
_chemical_formula_weight         798.69
_chemical_name_systematic
;
<i>trans</i>-Dichlorido(2,2-dimethylpropane-1,3-
diamine)bis(triphenylphosphane)ruthenium(II)
;
_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                 102.181(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.393(2)
_cell_length_b                   10.3493(16)
_cell_length_c                   21.315(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.25
_cell_measurement_theta_min      7.77
_cell_volume                     3750.4(8)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7922
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0270P)^2^+1.9538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                5387
_reflns_number_total             7319
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk2679.cif
_cod_data_source_block           I
_cod_original_cell_volume        3750.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226700
_cod_database_fobs_code          2226700