[(CO)H(PPh~3~)~2~-<i>arachno</i>-OsB~3~H~8~]
Bould, J.; Rath, N. P.; Barton, L.; Acta Crystallographica Section C 52 (1996) 1388–1390; doi:10.1107/S0108270195017239

data_2005060
_publ_section_title
;
 [(CO)H(PPh~3~)~2~-<i>arachno</i>-OsB~3~H~8~]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1388
_journal_page_last               1390
_journal_paper_doi               10.1107/S0108270195017239
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Os (B3 H8) (H) (CO) (C18 H15 P)2]'
_chemical_formula_moiety         'C37 H39 B3 O1 Os1 P2'
_chemical_formula_sum            'C37 H39 B3 O Os P2'
_chemical_formula_weight         784.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.59(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.116(4)
_cell_length_b                   9.960(3)
_cell_length_c                   21.416(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      8.5
_cell_volume                     3460.4(16)
_diffrn_measurement_device       'Siemens R3/mv'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6347
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        '50% (crystal decay)'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_T_max  0.7557
_exptl_absorpt_correction_T_min  0.3187
_exptl_absorpt_correction_type   'empirical (SHELXA; Sheldrick, 1993)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.505
_exptl_crystal_description       'hexagonal-shaped plate'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.924
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.935
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6129
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+0.0588P)^2^] where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1129
_reflns_number_observed          4231
_reflns_number_total             6129
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            sz1031.cif
_cod_data_source_block           sz1031a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(Fo^2^)+0.0588P)^2^]
where P=(Fo^2^+2F~c~^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^)+0.0588P)^2^] where
P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3460(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C37 H39 B3 O1 Os1 P2'
_cod_database_code               2005060