<i>cis</i>-Dichloro[tris(diphenylphosphinoethyl)amine]ruthenium(II)‒chloroform‒water (1/2.5/1)
Anzellotti, Atilio; Briceño, Alexander; Delgado, Gerzon; Díaz de Delgado, Graciela; Fontal, Bernardo; Acta Crystallographica Section C 58 (2002) m355–m357; doi:10.1107/S0108270102008004

data_2012766
_publ_section_title
;<i>cis</i>-Dichloro[tris(diphenylphosphinoethyl)amine]ruthenium(II)--chloroform--water
 (1/2.5/1)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m355
_journal_page_last               m357
_journal_paper_doi               10.1107/S0108270102008004
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Ru Cl2 (C42 H42 N1 P3)], 2.5C1 H1 Cl3, H2 O'
_chemical_formula_moiety         'C42 H42 Cl2 N1 P3 Ru1, 2.5C1 H1 Cl3, H2 O'
_chemical_formula_sum            'C44.4 H46.5 Cl9.5 N O P3 Ru'
_chemical_formula_weight         1140.88
_chemical_name_systematic
;
cis-dicloro [tris-(diphenylphosphinoethyl)amine] ruthenium (II)
chloform solvate
;
_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                 109.260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.541(2)
_cell_length_b                   12.1120(10)
_cell_length_c                   24.950(3)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     5004.1(10)
_computing_cell_refinement       'LEAST in UCLA Crystallographic Package'
_computing_data_collection
'COLLECT in UCLA Crystallographic Package (Strouse, 1988)'
_computing_data_reduction        'REDUCE in UCLA Crystallographic Package'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet P3/F (Crystal Logic)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10018
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2314
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8811
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0797
_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^)+(0.0838P)^2^+23.3179P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                4795
_reflns_number_total             8811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1568.cif
_cod_data_source_block           I
_cod_original_cell_volume        5004.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44.40 H46.50 Cl9.50 N O P3 Ru'
_cod_database_code               2012766
_cod_database_fobs_code          2012766