Absolute configuration of <i>exo</i>-<i>syn</i>-<i>syn</i>-dicarbonyl(η^5^-cyclopentadienyl)[(1,2,3-η)-(1<i>R</i>,2<i>S</i>,3<i>S</i>)-1-phenylbut-2-en-1-yl]molybdenum(II)
Alexander Kuhl; Farrugia, Louis J.; Philip J. Kocieński; Acta Crystallographica Section C 55 (1999) 2041–2043; doi:10.1107/S0108270199010197

data_2009269
_publ_section_title
;Absolute configuration of
 <i>exo</i>-<i>syn</i>-<i>syn</i>-dicarbonyl(\h^5^-cyclopentadienyl)[(1,2,3-\h)-(1<i>R</i>,2<i>S</i>,3<i>S</i>)-1-phenylbut-2-en-1-yl]molybdenum(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2041
_journal_page_last               2043
_journal_paper_doi               10.1107/S0108270199010197
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mo (C O)2 (C5 H5) (C10 H11)]'
_chemical_formula_moiety         'C17 H16 Mo O2'
_chemical_formula_sum            'C17 H16 Mo O2'
_chemical_formula_weight         348.24
_chemical_melting_point          343.5
_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'
_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                   8.5420(5)
_cell_length_b                   11.8734(7)
_cell_length_c                   15.0938(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      3.68
_cell_volume                     1530.85(14)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius Turbo CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2605
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.518
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_coef       0.087(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.2169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                2291
_reflns_number_total             2408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1047.cif
_cod_data_source_block           pk4
_cod_database_code               2009269
_cod_database_fobs_code          2009269