Cyclopentadienyl(thioacetamide-<i>S</i>)bis(triphenylphosphine-<i>P</i>)ruthenium(II) tetrafluoroborate
Bryan, C. D.; Cordes, A.W.; Draganjac, M.; Acta Crystallographica Section C 50 (1994) 1231–1233; doi:10.1107/S0108270194003495

data_2009931
_publ_section_title
;Cyclopentadienyl(thioacetamide-<i>S</i>)bis(triphenylphosphine-<i>P</i>)ruthenium(II)
 tetrafluoroborate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1231
_journal_page_last               1233
_journal_paper_doi               10.1107/S0108270194003495
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C43 H40 B1 F4 N1 P2 Ru1 S1'
_chemical_formula_sum            'C43 H40 B F4 N P2 Ru S'
_chemical_formula_weight         852.67
_chemical_name_systematic
;
Cyclopentadienylbis(triphenylphosphine)(thioacetamide)ruthenium(II)
tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.600(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.600(2)
_cell_length_b                   14.8693(13)
_cell_length_c                   19.444(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      11.50
_cell_volume                     3930.5(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
' NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5372
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.57
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.7930
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             1740.10
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.60
_refine_diff_density_max         5.90
_refine_diff_density_min         -5.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4097
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0025F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.070
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          4097
_reflns_number_total             5119
_reflns_observed_criterion       I~net~>3.0\s(I~net~)
_cod_data_source_file            bk1031.cif
_cod_data_source_block           bk1031a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 53 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0025F^2^]' 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^(F) +
0.0025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3930.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ru S P2 N C43 H40 B F4 '
_cod_database_code               2009931