C-H and H-H bond activation via ligand dearomatization/rearomatization of a PN(3)P-rhodium(i) complex.
Wang, Yuan; Zheng, Bin; Pan, Yupeng; Pan, Chengling; He, Lipeng; Huang, Kuo-Wei; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15111–15115; doi:10.1039/c5dt00787a

data_7034955
_publ_section_title
;
 C-H and H-H bond activation via ligand dearomatization/rearomatization of
 a PN(3)P-rhodium(i) complex.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15111
_journal_page_last               15115
_journal_paper_doi               10.1039/c5dt00787a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C22 H40 N3 O P2 Rh'
_chemical_formula_weight         527.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc148l11
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5273(4)
_cell_length_b                   8.11695(15)
_cell_length_c                   14.1994(2)
_cell_measurement_temperature    180(2)
_cell_volume                     2596.40(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12089
_diffrn_reflns_theta_full        76.26
_diffrn_reflns_theta_max         76.26
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    6.607
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0465P)^2^+0.1901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                4357
_reflns_number_total             4651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00787a2.cif
_cod_data_source_block           wy-20140203b
_cod_depositor_comments
'Adding full bibliography for 7034953--7034956.cif.'
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7034955