1,2:1,3-Bis(μ-<i>p</i>-toluato-<i>O</i>:<i>O</i>')-1-(triphenylphosphine-<i>P</i>)-1-ruthena-<i>closo</i>-undecaborane
Nie, Yong; Hu, Chun-Hua; Wu, Qiang-Jin; Lu, Shao-Fang; Jin, Ruo-Shui; Zheng, Pei-Ju; Acta Crystallographica Section C 56 (2000) 536–537; doi:10.1107/S0108270100001207

data_2010883
_publ_section_title
1,2:1,3-Bis(\m-<i>p</i>-toluato-<i>O</i>:<i>O</i>')-1-(triphenylphosphine-<i>P</i>)-1-ruthena-<i>closo</i>-undecaborane
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              536
_journal_page_last               537
_journal_paper_doi               10.1107/S0108270100001207
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ru (C16 H22 B10 O4) (C18 H15 P)]'
_chemical_formula_moiety         'C34 H37 B10 O4 P Ru'
_chemical_formula_sum            'C34 H37 B10 O4 P Ru'
_chemical_formula_weight         749.78
_chemical_name_systematic
;
1,2:1,3-Bis(\m-p-toluato-O:O')-1-(triphenylphosphine-P)-
1-ruthena-closo-undecaborane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.26(2)
_cell_angle_beta                 117.800(10)
_cell_angle_gamma                89.64(2)
_cell_formula_units_Z            2
_cell_length_a                   11.368(2)
_cell_length_b                   16.922(3)
_cell_length_c                   11.092(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      10.8
_cell_measurement_theta_min      9.3
_cell_volume                     1824.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7172
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .511
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         '1.00 (1.02\%A from Ru1)'
_refine_diff_density_min         '-0.87 (1.00\%A from Ru1)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.8346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .123
_reflns_number_gt                6051
_reflns_number_total             7172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1512.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.8346P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0628P)^2^+0.8346P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1824.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010883
_cod_database_fobs_code          2010883