Crystal structure of fac-(acetylacetonato-κ2 O,O′)tricarbonyl(benzyldiphenylphosphine-κP)rhenium(I), C27H24O5PRe
Manicum, Amanda-Lee; Alexander, Orbett; Schutte-Smith, Marietjie; Visser, Hendrik G.; Roodt, Andreas; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 957–959; doi:10.1515/ncrs-2017-0097

data_8106733
_publ_section_title
;
 Crystal structure of fac-(acetylacetonato-\k2
 O,O&#x2032;)tricarbonyl(benzyldiphenylphosphine-\kP)rhenium(I),
 C27H24O5PRe
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              957
_journal_page_last               959
_journal_paper_doi               10.1515/ncrs-2017-0097
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C27 H24 O5 P Re'
_chemical_formula_sum            'C27 H24 O5 P Re'
_chemical_formula_weight         645.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.688(6)
_cell_angle_beta                 70.083(6)
_cell_angle_gamma                76.315(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0305(17)
_cell_length_b                   12.084(2)
_cell_length_c                   12.403(2)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.77
_cell_volume                     1232.2(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2005)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program. J. Appl. 
Cryst.(2009).42,339-341
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.(2008). A64,112-122
;
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6098
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_min         1.740
_exptl_absorpt_coefficient_mu    5.031
_exptl_absorpt_correction_T_max  0.566
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+1.6392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                5829
_reflns_number_total             6098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0097_suppl.cif
_cod_data_source_block           16oam4_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106733