Structure of the ethylidene cluster Os~3~(μ-H)~2~(μ-CHCH~3~)(CO)~9~(P^<i>i^</i>Pr~3~)
Farrugia, L. J.; Acta Crystallographica Section C 49 (1993) 1934–1936; doi:10.1107/S0108270193001933

data_2001217
_publ_section_title
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 Structure of the ethylidene cluster
 Os~3~(\m-H)~2~(\m-CHCH~3~)(CO)~9~(P^<i>i^</i>Pr~3~)
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1934
_journal_page_last               1936
_journal_paper_doi               10.1107/S0108270193001933
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H27 O9 Os3 P'
_chemical_formula_weight         1013.0
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                90.0
_cell_angle_beta                 97.51(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.165(2)
_cell_length_b                   19.473(4)
_cell_length_c                   15.482(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     2739.4(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5310
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '10 over 74 h data collection'
_diffrn_standards_interval_time  120
_diffrn_standards_number         2(\=309,\=248)
_exptl_absorpt_coefficient_mu    14.00
_exptl_absorpt_correction_T_max  1.32
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   'by DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.46
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.17
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2854
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2854
_reflns_number_total             4816
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ha1037.cif
_cod_data_source_block           ha1037_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2739.0(10)
_cod_database_code               2001217