Ruthenium and osmium complexes of hemilabile chiral monophosphinite ligands derived from 1D-pinitol or 1D-chiro-inositol as catalysts for asymmetric hydrogenation reactions.
Slade, Angela T.; Lensink, Cornelis; Falshaw, Andrew; Clark, George R.; Wright, L. James; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17163–17171; doi:10.1039/c4dt02558j

data_7032724
_publ_section_title
;
 Ruthenium and osmium complexes of hemilabile chiral monophosphinite
 ligands derived from 1D-pinitol or 1D-chiro-inositol as catalysts for
 asymmetric hydrogenation reactions.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17163
_journal_page_last               17171
_journal_paper_doi               10.1039/c4dt02558j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C58 H70 Cl2 O12 P2 Ru, C2 H6 O'
_chemical_formula_sum            'C60 H76 Cl2 O13 P2 Ru'
_chemical_formula_weight         1239.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           shelxl-97
_cell_angle_alpha                104.793(1)
_cell_angle_beta                 115.370(1)
_cell_angle_gamma                91.577(1)
_cell_formula_units_Z            1
_cell_length_a                   11.5760(2)
_cell_length_b                   11.9927(2)
_cell_length_c                   12.0811(2)
_cell_measurement_reflns_used    6014
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.78
_cell_volume                     1447.10(5)
_computing_cell_refinement       'siemens smart (siemens, 1995)'
_computing_data_collection       'siemens smart (siemens, 1995)'
_computing_data_reduction        'siemens saint (siemens, 1995)'
_computing_molecular_graphics    'ortep-iii (burnett & johnson, 1996)'
_computing_publication_material  'siemens smart (siemens, 1995)'
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    'shelxs (sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'siemens smart ccd'
_diffrn_measurement_method       'area detector \w scans'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14202
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_correction_T_min  0.7603
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sheldrick, 1997'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
The absolute structure is determined. 
flack h d (1983), acta cryst. a39, 876-881
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10839
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(fo^2^)+(0.0762p)^2^+1.1352p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                10282
_reflns_number_total             10839
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            c4dt02558j2.cif
_cod_data_source_block           ats157
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_site_adp_type' value 'uani' changed to 'Uani'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (78
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (76
times).

'_atom_site_refinement_flags' value 'r' changed to 'R'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (76
times).

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032724.cif.
;
_cod_original_cell_volume        1447.10(4)
_cod_original_sg_symbol_Hall     p_1
_cod_original_sg_symbol_H-M      p_1
_cod_database_code               7032724