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_7050405
_publ_section_title
;
 Amido/phosphine pincer hydrides of ruthenium
;
_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_sum            'C48 H76 N P3 Ru Si2'
_chemical_formula_weight         917.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                88.6380(11)
_cell_angle_beta                 88.8047(11)
_cell_angle_gamma                68.2782(12)
_cell_formula_units_Z            2
_cell_length_a                   11.0831(4)
_cell_length_b                   12.6428(5)
_cell_length_c                   18.4421(7)
_cell_measurement_temperature    113.
_cell_volume                     2399.76(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      113.
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19493
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         27.5105
_diffrn_reflns_theta_min         1.10452
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trapazodial plate'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.94
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000035(2)
_refine_ls_extinction_expression
;                                                                               
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)                         
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   0.7811
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         60910
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0379
_reflns_number_gt                6085
_reflns_number_total             11017
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            b206202j.txt
_cod_data_source_block           MSC99090
_cod_original_formula_sum        'C48 H76 N1 P3 Ru1 Si2'
_cod_database_code               7050405