Unprecedented metal template effect on the coupling of dithiafulvene moieties.
Lorcy, Dominique; Guerro, Michel; Pellon, Pascal; Carlier, Roger; Chemical communications (Cambridge, England)  (2004) 212–213; doi:10.1039/b311197k

data_7102416
_publ_section_title
;
 Unprecedented metal template effect on the coupling of dithiafulvene
 moieties.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              212
_journal_page_last               213
_journal_paper_doi               10.1039/b311197k
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H34 Mo1 O4 P2 S4'
_chemical_formula_sum            'C40 H34 Mo O4 P2 S4'
_chemical_formula_weight         864.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-07-11T12:07:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.3260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3608(5)
_cell_length_b                   19.7947(4)
_cell_length_c                   19.4065(5)
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.396
_cell_measurement_wavelength     0.71073
_cell_volume                     8043.2(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.161403E-1
_diffrn_orient_matrix_UB_12      -0.47263E-1
_diffrn_orient_matrix_UB_13      0.33294E-2
_diffrn_orient_matrix_UB_21      0.284964E-1
_diffrn_orient_matrix_UB_22      0.64997E-2
_diffrn_orient_matrix_UB_23      0.560293E-1
_diffrn_orient_matrix_UB_31      -0.347629E-1
_diffrn_orient_matrix_UB_32      -0.16616E-1
_diffrn_orient_matrix_UB_33      0.124469E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17403
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         2.71
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00031(7)
_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   0.99
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                5247
_reflns_number_total             8861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311197k.txt
_cod_data_source_block           compound5a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7102416