Synthesis and Protonation of [RuH(NBD)(2,6-(Ph2PCH2)2C6H3)]
Liu, Sheng Hua; Ng, Sze Ming; Wen, Ting Bin; Zhou, Zhong Yuan; Lin, Zhenyang; Lau, Chak Po; Jia, Guochen; Organometallics 21 (2002) 4281–; doi:10.1021/om020521q

data_4077062
_publ_section_title
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 Synthesis and Protonation of [RuH(NBD)(2,6-(Ph2PCH2)2C6H3)]
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4281
_journal_paper_doi               10.1021/om020521q
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C42 H38 F3 N O3 P2 Ru S'
_chemical_formula_weight         856.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.142(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.318(3)
_cell_length_b                   14.450(2)
_cell_length_c                   17.763(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3812.6(11)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart CCD Area detector'
_diffrn_measurement_method       \w
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25335
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8047
_exptl_absorpt_correction_type   'Empirical based on SADABS'
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0887P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                5834
_reflns_number_total             8758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020521q.cif
_cod_data_source_block           '[Ru(MeCN)(NBD)(PCP)](OTf)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3812.8(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4077062