Wraparound ligands: addition of activated alkynes to sulfur- and thiolate-bridged dimolybdenum complexes derived from trithiocarbonates
Adams, Harry; Allott, Christopher; Bancroft, Matthew N.; Morris, Michael J.; Journal of the Chemical Society, Dalton Transactions  (2000) 4520–; doi:10.1039/b005700m

data_7010082
_publ_section_title
;
 Wraparound ligands: addition of activated alkynes to sulfur- and
 thiolate-bridged dimolybdenum complexes derived from trithiocarbonates
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4520
_journal_paper_doi               10.1039/b005700m
_journal_year                    2000
_chemical_formula_sum            'C25 H26 Mo2 O11 S3'
_chemical_formula_weight         790.52
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.069(3)
_cell_length_b                   15.140(3)
_cell_length_c                   16.208(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3425.1(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0948
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7606
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.17
_refine_diff_density_max         5.383
_refine_diff_density_min         -2.461
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   0.973
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_restrained_S_obs      0.973
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_obs          0.1112
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2852P)^2^+20.3555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4402
_refine_ls_wR_factor_obs         0.2999
_reflns_number_observed          4126
_reflns_number_total             6002
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005700m.txt
_cod_data_source_block           mb163-2r
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2852P)^2^+20.3555P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2852P)^2^+20.3555P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010082