Decacarbonyl-1κ^3^<i>C</i>,2κ^3^<i>C</i>,3κ^4^<i>C</i>-[μ-1-diphenylarsino-2-(diphenylphosphino)ethane-1:2κ^2^<i>As</i>:<i>P</i>]-<i>triangulo</i>-triruthenium(0)
Shawkataly, Omar bin; Chong, Mei-Lin; Fun, Hoong-Kun; Didierjean, Claude; Aubry, Andre; Acta Crystallographica Section E 62 (2006) m168–m169; doi:10.1107/S1600536805042327

data_2207836
_publ_section_title
Decacarbonyl-1\k^3^<i>C</i>,2\k^3^<i>C</i>,3\k^4^<i>C</i>-[\m-1-diphenylarsino-2-(diphenylphosphino)ethane-1:2\k^2^<i>As</i>:<i>P</i>]-<i>triangulo</i>-triruthenium(0)
_journal_coeditor_code           LH6571
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m168
_journal_page_last               m169
_journal_paper_doi               10.1107/S1600536805042327
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru3 (C26 H24 As P) (C O)10]'
_chemical_formula_moiety         'C36 H24 As1 O10 P1 Ru3'
_chemical_formula_sum            'C36 H24 As O10 P Ru3'
_chemical_formula_weight         1025.65
_chemical_name_systematic
;
Decacarbonyl-1\k^3^C,2\k^3^C,3\k^4^C-[\m-1-diphenylarsino-2-
(diphenylphosphino)ethane-1:2\k^2^As:P]-triangulo-triruthenium(0)
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.026(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7117(11)
_cell_length_b                   14.3888(11)
_cell_length_c                   20.4384(11)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      6.7
_cell_volume                     3717.7(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'OTREP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10420
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1994)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0098P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                4541
_reflns_number_total             8514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6571.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207836
_cod_database_fobs_code          2207836