Carbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-κ^2^<i>N</i>,<i>O</i>](triphenylphosphine-κ<i>P</i>)rhodium(I) acetone hemisolvate
Venter, Gertruida J. S.; Steyl, Gideon; Roodt, Andreas; Acta Crystallographica Section E 65 (2009) m1606–m1607; doi:10.1107/S160053680904817X

data_2224399
_publ_section_title
;Carbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-\k^2^<i>N</i>,<i>O</i>](triphenylphosphine-\k<i>P</i>)rhodium(I)
 acetone hemisolvate
;
_journal_coeditor_code           PV2227
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1606
_journal_page_last               m1607
_journal_paper_doi               10.1107/S160053680904817X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Rh (C13 H16 N O) (C18 H15 P) (C O)], 0.5C3 H6 O'
_chemical_formula_moiety         'C32 H31 N O2 P Rh, 0.5(C3 H6 O)'
_chemical_formula_sum            'C33.5 H34 N O2.5 P Rh'
_chemical_formula_weight         624.5
_chemical_name_systematic
;
Carbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-
\k^2^<i>N</i>,<i>O</i>](triphenylphosphine-\k<i>P</i>)rhodium(I) acetone
hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.7330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8558(8)
_cell_length_b                   11.4028(5)
_cell_length_c                   16.4059(8)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.52
_cell_volume                     2986.2(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\w and \f 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  0.0415
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23158
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.9312
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+1.4787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                6081
_reflns_number_total             7425
_reflns_threshold_expression     >2\sI)
_cod_data_source_file            pv2227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33.50 H34 N O2.50 P Rh'
_cod_database_code               2224399
_cod_database_fobs_code          2224399