Side-on Bound Complexes of Phenyl- and Methyl-diazene
Leslie D. Field; Hsiu L. Li; Scott J. Dalgarno; Ruaraidh D. McIntosh; Inorganic Chemistry 51 (2012) 3733–3742; doi:10.1021/ic2027225

data_4328684
_publ_section_title
;
 Side-on Bound Complexes of Phenyl- and Methyl-diazene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3733
_journal_page_last               3742
_journal_paper_doi               10.1021/ic2027225
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C46 H78 B Cl N2 O P4 Ru'
_chemical_formula_weight         946.31
_chemical_name_common            LHL2453
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 108.174(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.212(3)
_cell_length_b                   9.8714(7)
_cell_length_c                   24.3607(17)
_cell_measurement_temperature    100(2)
_cell_volume                     8959.1(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_correction_T_min  0.7981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       Block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0352P)^2^+17.1350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                7337
_reflns_number_total             8489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2027225_si_001_2.cif
_cod_data_source_block           LHL2453
_cod_original_cell_volume        8959.2(11)
_cod_database_code               4328684