Carbonyl(8-hydroxyquinolinato)[tris(2,4-di-<i>tert</i>-butylphenyl)phosphite]rhodium(I) acetone hemisolvate
Janse van Rensburg, J. Marthinus; Roodt, Andreas; Muller, Alfred; Acta Crystallographica Section E 62 (2006) m2978–m2980; doi:10.1107/S1600536806040189

data_2210876
_publ_section_title
;Carbonyl(8-hydroxyquinolinato)[tris(2,4-di-<i>tert</i>-butylphenyl)phosphite]rhodium(I)
 acetone hemisolvate
;
_journal_coeditor_code           BI2052
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2978
_journal_page_last               m2980
_journal_paper_doi               10.1107/S1600536806040189
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
;
[Rh (C9 H6 N O) {(C14 H21 O)3 P}(CO)], 0.5C3 H6 O
;
_chemical_formula_moiety
;
C52 H69 N O5 P Rh, 0.5C3 H6 O
;
_chemical_formula_sum            'C53.5 H72 N O5.5 P Rh'
_chemical_formula_weight         951
_chemical_name_systematic
;
Carbonyl[tris(2,4-di-<i>tert</i>-butylphenyl)phosphite](8-hydroxyquinolinato)
rhodium(I) acetone hemisolvate
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.945(5)
_cell_length_b                   17.307(5)
_cell_length_c                   17.778(5)
_cell_measurement_reflns_used    7476
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.29
_cell_volume                     10752(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 ApexII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86538
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         13332
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+8.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                10688
_reflns_number_total             13332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2052.cif
_cod_data_source_block           I
_cod_database_code               2210876
_cod_database_fobs_code          2210876