X-Ray crystal structure of the bis(dihydrogen) complex RuH2(H2)2(PCy3)2
Borowski, Andrzej F.; Donnadieu, Bruno; Daran, Jean-Claude; Sabo-Etienne, Sylviane; Chaudret, Bruno; Chemical Communications  (2000) 543–; doi:10.1039/a908567j

data_7110777
_publ_section_title
;
 X-Ray crystal structure of the bis(dihydrogen) complex RuH2(H2)2(PCy3)2
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              543
_journal_paper_doi               10.1039/a908567j
_journal_year                    2000
_chemical_formula_moiety         'C36 H72 P2 Ru'
_chemical_formula_sum            'C36 H72 P2 Ru'
_chemical_formula_weight         667.94
_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                76.183(19)
_cell_angle_beta                 84.449(19)
_cell_angle_gamma                69.386(18)
_cell_formula_units_Z            1
_cell_length_a                   8.1781(13)
_cell_length_b                   9.9339(17)
_cell_length_c                   11.7055(19)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.25
_cell_volume                     864.2(3)
_computing_cell_refinement       'IPDS software (Stoe, 1996)'
_computing_data_collection       'IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et al.,1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8219
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 X-SHAPE (Stoe) based on the program HABITUS by Dr. W. Herrendorf
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                5188
_reflns_number_total             6009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908567jsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        864.2(2)
_cod_original_formula_sum        'C18 H36 P Ru0.50'
_cod_database_code               7110777