Chloride Substitution Reactions of Cycloruthenated (R)C-(+)-N,N-Dimethyl(1-phenylethyl)amine with Pseudohalides: Ruthenium Atom Stereochemistry
Heather D. Hansen; Kalyani Maitra; John H. Nelson; Inorganic Chemistry 38 (1999) 2150–2156; doi:10.1021/ic981304d

data_4321968
_publ_section_title
;
 Chloride Substitution Reactions of Cycloruthenated
 (R)C-(+)-N,N-Dimethyl(1-phenylethyl)amine with Pseudohalides: Ruthenium
 Atom Stereochemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2150
_journal_page_last               2156
_journal_paper_doi               10.1021/ic981304d
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C17 H20 N2 Ru S'
_chemical_formula_weight         385.48
_chemical_name_common            4a
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.524(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1105(12)
_cell_length_b                   10.1873(10)
_cell_length_c                   15.660(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1612.4(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6112
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.096
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             784
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_obs          0.0402
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+7.3150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0882
_refine_ls_wR_factor_obs         0.0786
_reflns_number_observed          2348
_reflns_number_total             2533
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981304d_3.cif
_cod_data_source_block           vjc123a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+7.3150P] 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^)+(0.0132P)^2^+7.3150P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1612.3(3)
_cod_database_code               4321968