A degraded glycol-substituted <i>iso</i>-<i>closo</i> ten-vertex ruthenaborane: [(PPh~3~)HClRuB~9~H~5~(OCH~2~CH~2~OH)~2~(PPh~3~)~2~]^.^1.2CHCl~3~
Hai-Jun Yao; Chun-Hua Hu; Jian-Min Dou; Jie Sun; Jing-De Wei; Ruo-Shui Jin; Zu-En Huang; Pei-Ju Zheng; Acta Crystallographica Section C 55 (1999) 337–339; doi:10.1107/S0108270198013237

data_2008236
_publ_section_title
;
 A degraded glycol-substituted <i>iso</i>-<i>closo</i> ten-vertex
 ruthenaborane:
 [(PPh~3~)HClRuB~9~H~5~(OCH~2~CH~2~OH)~2~(PPh~3~)~2~]^.^1.2CHCl~3~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              337
_journal_page_last               339
_journal_paper_doi               10.1107/S0108270198013237
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Ru H Cl (C40 H45 B9 O4 P2) (C18 H15 P)] , 1.2C H Cl3'
_chemical_formula_moiety         'C58 H61 B9 Cl O4 P3 Ru , 1.2C H Cl3'
_chemical_formula_sum            'C59.2 H62.2 B9 Cl4.6 O4 P3 Ru'
_chemical_formula_weight         1292.03
_chemical_name_systematic
; 1-chloro-1-hydrido-2,6-di(2-hydroxyethoxy)-1,3,5-tris(triphenylphosphine)-
  iso-closo-1-ruthenadecaborane--trichloromethane (1:1.2)
;
_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                98.91(3)
_cell_angle_beta                 117.43(3)
_cell_angle_gamma                97.21(2)
_cell_formula_units_Z            2
_cell_length_a                   15.018(5)
_cell_length_b                   18.383(4)
_cell_length_c                   14.671(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      10.8
_cell_measurement_theta_min      6.8
_cell_volume                     3461(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994a
;
_computing_data_reduction
'PROCESS in TEXSAN (Molecular Structure Corporation, 1994b)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.159
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        -0.42
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1323
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         11568
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.170
_refine_ls_R_factor_gt           0.070
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1196P)^2^+3.8543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.242
_reflns_number_gt                6449
_reflns_number_total             11568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1032.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^)+(0.1196P)^2^+3.8543P] 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^)+(0.1196P)^2^+3.8543P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C59.20 H62.20 B9 Cl4.60 O4 P3 Ru'
_cod_database_code               2008236