Thienyl Carboxylate Ligands Bound to and Bridging MM Quadruple Bonds, M = Mo or W: Models for Polythiophenes Incorporating MM Quadruple Bonds
Matthew J. Byrnes; Malcolm H. Chisholm; Robin J. H. Clark; Judith C. Gallucci; Christopher M. Hadad; Nathan J. Patmore; Inorganic Chemistry 43 (2004) 6334–6344; doi:10.1021/ic040086n

data_4311644
_publ_section_title
;
 Thienyl Carboxylate Ligands Bound to and Bridging MM Quadruple Bonds, M =
 Mo or W: Models for Polythiophenes Incorporating MM Quadruple Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6334
_journal_page_last               6344
_journal_paper_doi               10.1021/ic040086n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C28 H28 Mo2 O10 S4'
_chemical_formula_sum            'C28 H28 Mo2 O10 S4'
_chemical_formula_weight         844.62
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 91.636(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.190(1)
_cell_length_b                   9.942(1)
_cell_length_c                   15.699(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1589.8(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_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  0.027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31328
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       chunk
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_obs          0.0237
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.1033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0600
_refine_ls_wR_factor_obs         0.0584
_reflns_number_observed          3303
_reflns_number_total             3638
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic040086n.cif
_cod_data_source_block           Chisholm1045
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.1033P] 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^)+(0.0269P)^2^+1.1033P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1589.9(3)
_cod_database_code               4311644