Furan- and selenophene-2-carboxylato derivatives of dimolybdenum and ditungsten (M[quadruple bond, length as m-dash]M): a comparison of their chemical and photophysical properties.
Brown-Xu, Samantha E; Chisholm, Malcolm H.; Gallucci, Judith C.; Ghosh, Yagnaseni; Gustafson, Terry L.; Reed, Carly R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2257–2263; doi:10.1039/c1dt11889g

data_7018014
_publ_section_title
;
 Furan- and selenophene-2-carboxylato derivatives of dimolybdenum and
 ditungsten (M[quadruple bond, length as m-dash]M): a comparison of their
 chemical and photophysical properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2257
_journal_page_last               2263
_journal_paper_doi               10.1039/c1dt11889g
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H52 Mo2 O8 Se2, 4(C4 H8 O)'
_chemical_formula_sum            'C58 H84 Mo2 O12 Se2'
_chemical_formula_weight         1323.05
_chemical_name_common            'Chisholm 1755'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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      2.4
_audit_creation_date             2011-09-23T16:58:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.6622(2)
_cell_length_b                   28.6622(2)
_cell_length_c                   14.9089(1)
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     12247.99(15)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.343701E-1
_diffrn_orient_matrix_UB_12      0.48575E-2
_diffrn_orient_matrix_UB_13      0.67567E-2
_diffrn_orient_matrix_UB_21      0.41782E-2
_diffrn_orient_matrix_UB_22      -0.47372E-2
_diffrn_orient_matrix_UB_23      -0.659656E-1
_diffrn_orient_matrix_UB_31      -0.43001E-2
_diffrn_orient_matrix_UB_32      0.342229E-1
_diffrn_orient_matrix_UB_33      -0.01009
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            122942
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.1
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+15.9436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                5490
_reflns_number_total             7018
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt11889g.txt
_cod_data_source_block           Chisholm1755
_cod_original_cell_volume        12248.03(15)
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               7018014