(Acetonitrile-<i>N</i>)(η^4^-2-methylbuta-1,3-diene)(η^5^-pentamethylcyclopentadienyl)ruthenium(II) trifluoromethanesulfonate
Gemel, Christian; Kirchner, Karl; Schmid, Roland; Mereiter, Kurt; Acta Crystallographica Section C 55 (1999) 2053–2055; doi:10.1107/S0108270199012342

data_2009293
_publ_section_title
;(Acetonitrile-<i>N</i>)(\h^4^-2-methylbuta-1,3-diene)(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)
 trifluoromethanesulfonate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2053
_journal_page_last               2055
_journal_paper_doi               10.1107/S0108270199012342
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Ru (C5 H8) (C10 H15) (C2 H3 N)] (C1 F3 S1 O3)'
_chemical_formula_moiety         'C17 H26 N Ru 1+, C1 F3 S1 O3 1-'
_chemical_formula_sum            'C18 H26 F3 N O3 Ru S'
_chemical_formula_weight         494.53
_chemical_name_systematic
;\h^5^-pentamethylcyclopentadienyl-\h^4^-(2-methylbuta-1,3-diene)-acetonitrile-
ruthenium(II)
 trifluoromethanesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.790(10)
_cell_angle_beta                 75.940(10)
_cell_angle_gamma                88.620(10)
_cell_formula_units_Z            2
_cell_length_a                   8.178(2)
_cell_length_b                   10.674(3)
_cell_length_c                   12.992(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      15
_cell_volume                     1065.7(5)
_computing_cell_refinement       'LLSQ6 (Mereiter & V\"ollenkle, 1990)'
_computing_data_collection       'SERVER4 (Mereiter & V\"ollenkle, 1990)'
_computing_data_reduction        'PW115 (Mereiter & V\"ollenkle, 1990)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Philips PW1100 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3759
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.483
_refine_ls_extinction_coef       0.0014(7)
_refine_ls_extinction_method     SHELX97
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.5182P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                3413
_reflns_number_total             3759
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1309.cif
_cod_data_source_block           kikhj5fr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.5182P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0454P)^2^+0.5182P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009293