1,10-Phenanthroline Analogue Pyridazine-Based N-Heterocyclic Carbene Ligands
Gierz, Verena; Maichle-Mössmer, Cäcilia; Kunz, Doris; Organometallics 31 (2012) 739–; doi:10.1021/om2011547

data_4068157
_publ_section_title
;
 1,10-Phenanthroline Analogue Pyridazine-Based N-Heterocyclic Carbene
 Ligands
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              739
_journal_paper_doi               10.1021/om2011547
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C22 H30 F6 N4 P Rh'
_chemical_formula_weight         598.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1049(11)
_cell_length_b                   21.2338(14)
_cell_length_c                   10.070(2)
_cell_measurement_reflns_used    13791
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.22
_cell_measurement_theta_min      3.7
_cell_volume                     4726.6(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       omega-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  0.1133
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28776
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+50.4848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                3151
_reflns_number_total             4014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2011547_si_002.cif
_cod_data_source_block           vgtrans
_cod_original_cell_volume        4726.4(11)
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4068157