Rhodium(I) complexes with 1,5-diazabicyclo[4.3.0]non-5-ene (dbn) as a ligand: [RhCl(nbd)(dbn)] (I) and [Rh(dbn)~2~(cod)][PF~6~] (II) (nbd = norbornadiene, cod = 1,5-cyclooctadiene)
Flörke, Ulrich; Haupt, Hans-Jürgen; Acta Crystallographica Section C 50 (1994) 1424–1427; doi:10.1107/S0108270194003823

data_2010039
_publ_section_title
;
 Rhodium(I) complexes with 1,5-diazabicyclo[4.3.0]non-5-ene (dbn) as a
 ligand: [RhCl(nbd)(dbn)] (I) and [Rh(dbn)~2~(cod)][PF~6~] (II) (nbd =
 norbornadiene, cod = 1,5-cyclooctadiene)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1424
_journal_page_last               1427
_journal_paper_doi               10.1107/S0108270194003823
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Rh1 (C7 H12 N2)2 (C8 H12)] [P1 F6]'
_chemical_formula_sum            'C22 H36 F6 N4 P Rh'
_chemical_formula_weight         604.43
_chemical_name_systematic
;
 bis(diazabicyclo[4.3.0]non-5-ene)(cycloocta-1,5-diene)rhodium(I)hexa-
 fluorophosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.245(3)
_cell_length_b                   8.3330(10)
_cell_length_c                   16.535(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      7.5
_cell_volume                     2504.6(7)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5756
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   'empirical via \y-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~^2^) + (0.0524P)^2^ + 2.3655P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0967
_refine_ls_wR_factor_obs         0.0904
_reflns_number_observed          2495
_reflns_number_total             2883
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hr1015.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010039