Ligand exchange reactions within the coordination sphere of a molybdenum ??2(4e)-alkyne complex: the formation of an indole in a cascade reaction involving an alkyne and isonitrile ligands
Jeffery, John C.; Green, Michael; Lynam, Jason M.; Chemical Communications  (2002) 3056–; doi:10.1039/b208867c

data_7114196
_publ_section_title
;
 Ligand exchange reactions within the coordination sphere of a molybdenum
 ??2(4e)-alkyne complex: the formation of an indole in a cascade reaction
 involving an alkyne and isonitrile ligands
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              3056
_journal_paper_doi               10.1039/b208867c
_journal_year                    2002
_chemical_formula_sum            'C67.25 H60 B F4 Mo N5'
_chemical_formula_weight         1120.95
_chemical_name_systematic
; 
? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.070(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.992(2)
_cell_length_b                   36.245(4)
_cell_length_c                   16.5204(18)
_cell_measurement_temperature    173(2)
_cell_volume                     11356(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        SAINT/XPREP
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART CCD area detector'
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74235
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             4652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         26054
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.271
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1014P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                15558
_reflns_number_total             26054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208867c.txt
_cod_data_source_block           Complex_4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114196