[Ru(η^5^-C~5~H~5~)(η^4^-C~5~H~4~O){As(CH~3~)~3~}]PF~6~ and [Ru(η^5^-C~5~H~5~)(η^4^-C~5~H~4~O){As(C~6~H~5~)~3~}]PF~6~
Kirchner, K.; Schmid, R.; Mereiter, K.; Acta Crystallographica Section C 51 (1995) 361–364; doi:10.1107/S0108270194005688

data_2003266
_publ_section_title
;
 [Ru(\h^5^-C~5~H~5~)(\h^4^-C~5~H~4~O){As(CH~3~)~3~}]PF~6~ and
 [Ru(\h^5^-C~5~H~5~)(\h^4^-C~5~H~4~O){As(C~6~H~5~)~3~}]PF~6~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              361
_journal_page_last               364
_journal_paper_doi               10.1107/S0108270194005688
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C28 H24 As F6 O P Ru'
_chemical_formula_weight         697.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           International_Tables_Vol_IV_Table_2.2B
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.52(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.076(1)
_cell_length_b                   24.399(4)
_cell_length_c                   13.337(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    295
_cell_measurement_theta_max      22
_cell_measurement_theta_min      6
_cell_volume                     2611.0(7)
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4735
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   'by Gaussian integration from crystal shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    'H-atom positions refined with riding model'
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3220
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=[\s^2^(F~o~)+0.0001F~o~^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          3220
_reflns_number_total             4586
_reflns_observed_criterion       '[F~o~ > 6\s(F~o~)]'
_cod_data_source_file            ka1055.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F~o~)+0.0001F~o~^2^]'
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~)+0.0001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003266