A new polymorph of tetraruthenium tridecacarbonyl dihydride
Rheingold, A. L.; Acta Crystallographica Section C 49 (1993) 1458–1461; doi:10.1107/S0108270193000101

data_2001436
_publ_section_title
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 A new polymorph of tetraruthenium tridecacarbonyl dihydride
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1458
_journal_page_last               1461
_journal_paper_doi               10.1107/S0108270193000101
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H2 O13 Ru4'
_chemical_formula_weight         770.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV pp. 99, 149'
_cell_angle_alpha                90
_cell_angle_beta                 91.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.125(7)
_cell_length_b                   9.131(2)
_cell_length_c                   19.360(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     4087.3(19)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'Wyckoff \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7780
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_T_max  0.206
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.06
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_number_parameters     541
_refine_ls_number_reflns         4937
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)+0.0007F~o~^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0635
_reflns_number_observed          4937
_reflns_number_total             7042
_reflns_observed_criterion       F~o~>4.0\s(F~o~)
_cod_data_source_file            st1022.cif
_cod_data_source_block           st1022_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~)+0.0007F~o~^2^]^-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~)+0.0007F~o~^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4087.(2)
_cod_database_code               2001436