Synthesis and structure of an imido-tethered Schrock carbene of molybdenumElectronic supplementary information (ESI) available: Synthetic details for the generation of 2-(3,3-dimethypent-4-enyl)aniline (1) and the tethered molybdenum carbene 4. Tables for the X-ray diffraction study on 4. See http://www.rsc.org/suppdata/dt/b3/b311320p/
Ciszewski, James T.; Xie, Baohan; Cao, Changsheng; Odom, Aaron L.; Dalton Transactions  (2003) 4226–; doi:10.1039/b311320p

data_7013650
_publ_section_title
;
 Synthesis and structure of an imido-tethered Schrock carbene of
 molybdenumElectronic supplementary information (ESI) available:
 Synthetic details for the generation of
 2-(3,3-dimethypent-4-enyl)aniline (1) and the tethered molybdenum
 carbene 4. Tables for the X-ray diffraction study on 4. See
 http://www.rsc.org/suppdata/dt/b3/b311320p/
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4226
_journal_paper_doi               10.1039/b311320p
_journal_year                    2003
_chemical_formula_sum            'C18 H25 F6 Mo N O8 S2'
_chemical_formula_weight         657.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.648(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.669(3)
_cell_length_b                   15.745(5)
_cell_length_c                   12.809(4)
_cell_measurement_temperature    176(2)
_cell_volume                     2552.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      176(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.2814
_diffrn_reflns_av_sigmaI/netI    0.2669
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11563
_diffrn_reflns_theta_full        23.37
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   'Shelx sadabs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.528
_refine_diff_density_min         -2.874
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1687P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.3341
_reflns_number_gt                1698
_reflns_number_total             3698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311320p.txt
_cod_data_source_block           jtcx2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2552.3(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013650