(η^4^-Bicyclo[2.2.1]hepta-2,5-diene)bis(η^2^-3,5-di-<i>tert</i>-butyl-1,2,4-diazaphospholido)ruthenium
Ren, Lili; Zheng, Wenjun; IUCrData 1 (2016) x160110–; doi:10.1107/S2414314616001103

data_1542494
_publ_section_title
;
 (\h^4^-Bicyclo[2.2.1]hepta-2,5-diene)bis(\h^2^-3,5-di-<i>tert</i>-butyl-1,2,4-diazaphospholido)ruthenium
;
_journal_coeditor_code           LH4001
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160110
_journal_paper_doi               10.1107/S2414314616001103
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Ru (C10 H18 N2 P)2 (C7 H8)]'
_chemical_formula_moiety         'C27 H44 N4 P2 Ru'
_chemical_formula_sum            'C27 H44 N4 P2 Ru'
_chemical_formula_weight         587.67
_chemical_melting_point          453
_chemical_name_common            (\h4-NBD)Ru(\h2-3,5-tBu2dp)2
_chemical_name_systematic
(\h^4^-Bicyclo[2.2.1]hepta-2,5-diene)bis(\h^2^-3,5-di-<i>tert</i>-butyl-1,2,4-diazaphospholido)ruthenium
_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-97
_cell_angle_alpha                86.619(5)
_cell_angle_beta                 79.750(5)
_cell_angle_gamma                62.441(5)
_cell_formula_units_Z            2
_cell_length_a                   10.922(5)
_cell_length_b                   11.661(5)
_cell_length_c                   13.641(6)
_cell_measurement_reflns_used    894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.913
_cell_measurement_theta_min      2.822
_cell_volume                     1515.1(12)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6963
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        5.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.9096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                4323
_reflns_number_total             5438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542494.cif.'
_cod_original_cell_volume        1515.2(11)
_cod_database_code               1542494
_cod_database_fobs_code          1542494