Indenyl ring slippage in crown thioether complexes [IndMo(CO)(2)L](+) and C-S activation of trithiacyclononane: Experimental and theoretical studies.
Gamelas, Carla A.; Bandeira, Nuno A. G.; Pereira, Cláudia C L; Calhorda, Maria José; Herdtweck, Eberhardt; Machuqueiro, Miguel; Romão, Carlos C; Veiros, Luís F; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10513–10525; doi:10.1039/c1dt10607d

data_7016703
_publ_section_title
;
 Indenyl ring slippage in crown thioether complexes [IndMo(CO)(2)L](+)
 and C-S activation of trithiacyclononane: Experimental and theoretical
 studies.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10513
_journal_page_last               10525
_journal_paper_doi               10.1039/c1dt10607d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C14 H15 Mo O S3, B F4'
_chemical_formula_sum            'C14 H15 B F4 Mo O S3'
_chemical_formula_weight         478.22
_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
_cell_angle_alpha                90
_cell_angle_beta                 94.07(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.542(2)
_cell_length_b                   17.268(2)
_cell_length_c                   10.837(2)
_cell_measurement_reflns_used    1804
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.22
_cell_volume                     1781.1(5)
_computing_cell_refinement       'IPDS (STOE, 1997)'
_computing_data_collection       'IPDS (STOE, 1997)'
_computing_data_reduction        'IPDS (STOE, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      293(1)
_diffrn_detector                 'imaging plate'
_diffrn_detector_area_resol_mean 67
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'IPDS (STOE&CIE)'
_diffrn_measurement_method       'phi-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12002
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        3
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.414
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
decay correction and absorption correction
with the program INTEGRATE
source: 'IPDS (STOE, 1997)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.071
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(Fo^2^)+(0.0713P)^2^+0.9586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                2528
_reflns_number_total             2984
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10607d.txt
_cod_data_source_block           compound_6
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7016703