(<i>tert</i>-Butyl isocyano-<i>C</i>)(carbonyl)(η^5^-cyclopentadienyl)(triphenylphosphine-<i>P</i>)ruthenium(II) hexafluorophosphate
Simpson, S. J.; Acta Crystallographica Section C 49 (1993) 1333–1335; doi:10.1107/S0108270193000733

data_2001526
_publ_section_title
;(<i>tert</i>-Butyl
 isocyano-<i>C</i>)(carbonyl)(\h^5^-cyclopentadienyl)(triphenylphosphine-<i>P</i>)ruthenium(II)
 hexafluorophosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1333
_journal_page_last               1335
_journal_paper_doi               10.1107/S0108270193000733
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C29 H29 F6 N O P2 Ru'
_chemical_formula_weight         684.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           SHELXTL-Plus
_cell_angle_alpha                86.96(2)
_cell_angle_beta                 76.70(2)
_cell_angle_gamma                78.32(2)
_cell_formula_units_Z            2
_cell_length_a                   10.574(3)
_cell_length_b                   11.037(3)
_cell_length_c                   13.580(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      6.2
_cell_volume                     1510.4(8)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5601
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.6600
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   'empirical based on \y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.12
_refine_ls_hydrogen_treatment    'H atoms: riding model, fixed isotropic U'
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4508
_refine_ls_R_factor_obs          0.0436
_refine_ls_shift/esd_max         0.263
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0604
_reflns_number_observed          4508
_reflns_number_total             5284
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            he1004.cif
_cod_data_source_block           he1004_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C29 H29 F6 N1 O1 P2 Ru1'
_cod_database_code               2001526