Structure of carbonylbis(diphenyldithiophosphinato)(triphenylphosphine)ruthenium diethyl ether solvate [Ru(CO)(S~2~PPh~2~)~2~(PPh~3~)].0.25Et~2~O
Blake, A. J.; McQueen, A. E. D.; Schröder, M.; Stephenson, T. A.; Yellowlees, L. J.; Acta Crystallographica Section C 49 (1993) 135–137; doi:10.1107/S0108270192008084

data_2002085
_publ_section_title
;
 Structure of
 carbonylbis(diphenyldithiophosphinato)(triphenylphosphine)ruthenium
 diethyl ether solvate [Ru(CO)(S~2~PPh~2~)~2~(PPh~3~)].0.25Et~2~O
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              135
_journal_page_last               137
_journal_paper_doi               10.1107/S0108270192008084
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C43 H35 O1 P3 Ru1 S4,0.25(C4 H10 O1)'
_chemical_formula_sum            'C44 H37.5 O1.25 P3 Ru S4'
_chemical_formula_weight         908.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'inlaid except for Ru (Cromer & Mann, 1968)'
_cell_angle_alpha                92.38(3)
_cell_angle_beta                 98.58(2)
_cell_angle_gamma                95.95(3)
_cell_formula_units_Z            2
_cell_length_a                   11.072(3)
_cell_length_b                   13.873(5)
_cell_length_c                   14.310(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14.5
_cell_volume                     2158.1(12)
_diffrn_measurement_device       'Enraf-Nonius CAD4 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5623
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <+-3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       Tablet
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.723
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4972
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0622
_reflns_number_observed          4972
_reflns_observed_criterion       F>=4.0\s(F)
_cod_data_source_file            ha1009.cif
_cod_data_source_block           ha1009_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.001F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2158
_cod_original_formula_sum        'C44 H37.5 O1.25 P3 Ru1 S4'
_cod_database_code               2002085