X-ray Diffraction and NMR Studies on a Series of Binap-Based Ru(II) Hydroxyphosphine π-Arene Complexes
Tilmann J. Geldbach; Frank Breher; Volker Gramlich; P. G. Anil Kumar; Paul S. Pregosin; Inorganic Chemistry 43 (2004) 1920–1928; doi:10.1021/ic0352147

data_4310732
_publ_section_title
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 X-ray Diffraction and NMR Studies on a Series of Binap-Based Ru(II)
 Hydroxyphosphine \p-Arene Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1920
_journal_page_last               1928
_journal_paper_doi               10.1021/ic0352147
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C45 H34 Cl F3 O4 P2 Ru S'
_chemical_formula_weight         926.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
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_cell_angle_beta                 79.52(6)
_cell_angle_gamma                72.74(5)
_cell_formula_units_Z            2
_cell_length_a                   10.632(6)
_cell_length_b                   13.039(8)
_cell_length_c                   15.479(15)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2014(3)
_computing_cell_refinement       'SIEMENS SHELXTL Plus'
_computing_data_collection       'SIEMENS SHELXTL Plus'
_computing_data_reduction        'SIEMENS SHELXTL Plus'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method       ' \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  0.0250
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.776
_refine_ls_restrained_S_obs      0.949
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_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0590
_refine_ls_wR_factor_obs         0.0572
_reflns_number_observed          2575
_reflns_number_total             3798
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0352147si20031216_102730.cif
_cod_data_source_block           tjg216a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.0000P] 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^)+(0.0210P)^2^+0.0000P] 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        2014.0(26)
_cod_database_code               4310732