The Mo(η-allyl)(CO)2Moiety as a Robust Marker Group in Bioorganometallic Chemistry. Unusual Crystal Structure of the Phenylalanine Derivative Mo(C5H4-CO-Phe-OMe)(η-allyl)(CO)2
van Staveren, Dave R.; Weyhermüller, Thomas; Metzler-Nolte, Nils; Organometallics 19 (2000) 3730–; doi:10.1021/om0003483

data_4077530
_publ_section_title
;
 The Mo(\h-allyl)(CO)2Moiety as a Robust Marker Group in Bioorganometallic
 Chemistry. Unusual Crystal Structure of the Phenylalanine Derivative
 Mo(C5H4-CO-Phe-OMe)(\h-allyl)(CO)2
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3730
_journal_paper_doi               10.1021/om0003483
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C21 H21 Mo N O5'
_chemical_formula_weight         463.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.088(4)
_cell_length_b                   9.909(1)
_cell_length_c                   14.865(2)
_cell_measurement_reflns_used    8943
_cell_measurement_temperature    100(2)
_cell_volume                     3890.5(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w, 416 frames a 180 sec./1 deg.'
_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  0.1297
_diffrn_reflns_av_sigmaI/netI    0.1259
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14173
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   'MulAbs/Platon99, Univ. Glasgow 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6072
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_obs          0.0606
_refine_ls_shift/esd_max         -0.030
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1592
_refine_ls_wR_factor_obs         0.1413
_reflns_number_observed          4550
_reflns_number_total             6081
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om0003483.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4077530