(Acetylacetonato-κ^2^<i>O</i>,<i>O</i>')carbonyl[tris(naphthalen-1-yl)phosphane-κ<i>P</i>]rhodium(I) acetone hemisolvate
Ogutu, Hezron; Meijboom, Reinout; Acta Crystallographica Section E 68 (2012) m394–; doi:10.1107/S1600536812008148

data_2234243
_publ_section_title
;
 (Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')carbonyl[tris(naphthalen-1-yl)phosphane-\k<i>P</i>]rhodium(I)
 acetone hemisolvate
;
_journal_coeditor_code           HG5181
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m394
_journal_paper_doi               10.1107/S1600536812008148
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Rh (C5 H7 O2) (C30 H21 P) (C O)], 0.5C3 H6 O'
_chemical_formula_moiety         'C36 H28 O3 P Rh, 0.5(C3 H6 O)'
_chemical_formula_sum            'C37.5 H31 O3.5 P Rh'
_chemical_formula_weight         671.51
_chemical_name_systematic
;
(Acetylacetonato-\k^2^<i>O</i>,<i>O</i>')carbonyl[tris(naphthalen-
1-yl)phosphane-\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                 102.9160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8780(5)
_cell_length_b                   16.9350(5)
_cell_length_c                   18.8060(4)
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.92
_cell_measurement_theta_min      3.92
_cell_volume                     6170.6(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105322
_diffrn_reflns_theta_full        64.92
_diffrn_reflns_theta_max         64.92
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.268
_exptl_absorpt_correction_T_max  0.8169
_exptl_absorpt_correction_T_min  0.5054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         10278
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+9.4181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                9730
_reflns_number_total             10278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5181.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37.5 H31 O3.5 P1 Rh1'
_cod_database_code               2234243
_cod_database_fobs_code          2234243