Amido/phosphine pincer hydrides of ruthenium
Lori A. Watson; Joseph N. Coalter III; Oleg Ozerov; Maren Pink; John C. Huffman; Kenneth G. Caulton; New J. Chem. 27 (2003) 263–273; doi:10.1039/b206202j

data_7050406
_publ_section_title
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 Amido/phosphine pincer hydrides of ruthenium
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_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              263
_journal_page_last               273
_journal_paper_doi               10.1039/b206202j
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C22 H56 Cl N P2 Ru Si2'
_chemical_formula_sum            'C22 H56 Cl N P2 Ru Si2'
_chemical_formula_weight         589.32
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8336(3)
_cell_length_b                   13.0180(3)
_cell_length_c                   31.9522(7)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      39.99
_cell_measurement_theta_min      2.44
_cell_volume                     6170.1(2)
_computing_cell_refinement       'SAINT (Bruker, current version)'
_computing_data_collection       'SMART (Bruker, current version)'
_computing_data_reduction        'SAINT (Bruker, current version)'
_computing_molecular_graphics    'SHELXTL (Bruker), XTEL (Local Library)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
'0.30 degree frames measured for 10 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            233336
_diffrn_reflns_theta_full        40.02
_diffrn_reflns_theta_max         40.02
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  504
_diffrn_standards_number         9649
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.7983
_exptl_absorpt_correction_T_min  0.7983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         19135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+3.7273P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                14501
_reflns_number_total             19135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206202j.txt
_cod_data_source_block           01107
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7050406