Insights into the Schrock 'chop-chop' reaction gained from density functional theory and preparation and structure of W2(μ-PhCCPh)(SC6H4-2-Me)6
Chisholm, Malcolm H.; Davidson, Ernest R.; Pink, Maren; Quinlan, Kristine B.; Chemical Communications  (2002) 2770–2771; doi:10.1039/b208819c

data_7114421
_publ_section_title
;
 Insights into the Schrock 'chop-chop' reaction gained from density
 functional theory and preparation and structure of W2(\m-PhCCPh)(SC6H4-2-Me)6
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2770
_journal_page_last               2771
_journal_paper_doi               10.1039/b208819c
_journal_year                    2002
_chemical_formula_moiety         'C56 H52 S6 W2, 2 (C7 H8)'
_chemical_formula_sum            'C70 H68 S6 W2'
_chemical_formula_weight         1469.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.4410(10)
_cell_angle_beta                 83.1640(10)
_cell_angle_gamma                71.0180(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8401(6)
_cell_length_b                   13.5667(7)
_cell_length_c                   21.2496(11)
_cell_measurement_reflns_used    7628
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     3134.4(3)
_computing_cell_refinement       'SAINT (Bruker, current version)'
_computing_data_collection       'SMART (Bruker, current version)'
_computing_data_reduction        'SAINT (Bruker, current version)'
_computing_molecular_graphics    'SHELXTL (Bruker), XTEL (Local Library)'
_computing_publication_material  'SHELXTL (Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'0.30 degree frames measured for 50 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       \w-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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47579
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  34
_diffrn_standards_number         226
_exptl_absorpt_coefficient_mu    3.908
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         14407
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
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calc w==1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.0000P] where 
P==(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                10058
_reflns_number_total             14407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208819c.txt
_cod_data_source_block           02072
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114421