Ruthenium complexes with N(SPR2)2− (R = Ph or Pri)
Leung, Wa-Hung; Zheng, Hegen; Chim, Joyce L. C.; Chan, Joe; Wong, Wing-Tak; Williams, Ian D.; Journal of the Chemical Society, Dalton Transactions  (2000) 423–; doi:10.1039/a907753g

data_7008985
_publ_section_title
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 Ruthenium complexes with N(SPR2)2&#x2212; (R&#x2005;=&#x2005;Ph or
 Pri)
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_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              423
_journal_paper_doi               10.1039/a907753g
_journal_year                    2000
_chemical_formula_sum            'C24 H56 N2 O P4 Ru S5'
_chemical_formula_weight         773.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.920(4)
_cell_length_b                   15.486(4)
_cell_length_c                   18.123(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3789.0(16)
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9032
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   'Empirical via \Y scans'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       Block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.8
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         8635
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+2.2559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1079
_refine_ls_wR_factor_obs         0.0872
_reflns_number_observed          6259
_reflns_number_total             8682
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907753g.txt
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+2.2559P] 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^)+(0.0399P)^2^+2.2559P] 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               7008985