Dicarbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-κ^2^<i>N</i>,<i>O</i>]rhodium(I)
Venter, Gertruida J. S.; Steyl, Gideon; Roodt, Andreas; Acta Crystallographica Section E 68 (2012) m666–m667; doi:10.1107/S1600536812017175

data_2234680
_publ_section_title
;
 Dicarbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-\k^2^<i>N</i>,<i>O</i>]rhodium(I)
;
_journal_coeditor_code           HY2537
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m666
_journal_page_last               m667
_journal_paper_doi               10.1107/S1600536812017175
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Rh (C13 H16 N O) (C O)2]'
_chemical_formula_moiety         'C15 H16 N O3 Rh'
_chemical_formula_sum            'C15 H16 N O3 Rh'
_chemical_formula_weight         361.2
_chemical_name_systematic
;
Dicarbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-
\k^2^<i>N</i>,<i>O</i>]rhodium(I)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9191(7)
_cell_length_b                   12.3873(5)
_cell_length_c                   15.393(6)
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.89
_cell_volume                     1510.0(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20802
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.573
_refine_ls_abs_structure_details 'Flack (1983), 1605 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0163(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+0.9823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.042
_reflns_number_gt                3746
_reflns_number_total             3767
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2537.cif
_cod_data_source_block           I
_cod_database_code               2234680
_cod_database_fobs_code          2234680