Modulating the M2δ-to-ligand charge transfer transition by the use of diarylboron substituents.
Brown-Xu, Samantha E; Chisholm, Malcolm H.; Durr, Christopher B.; Spilker, Thomas F.; Young, Philip J.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14491–14497; doi:10.1039/c3dt51684a

data_7021945
_publ_section_title
;
 Modulating the M2\d-to-ligand charge transfer transition by the use of
 diarylboron substituents.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14491
_journal_page_last               14497
_journal_paper_doi               10.1039/c3dt51684a
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H64 Mo2 O9, C4 H8 O'
_chemical_formula_sum            'C54 H72 Mo2 O10'
_chemical_formula_weight         1072.99
_chemical_name_common            chisholm1939
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_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             2013-06-06
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.0670(10)
_cell_angle_beta                 80.8170(10)
_cell_angle_gamma                84.8880(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2136(2)
_cell_length_b                   10.3526(2)
_cell_length_c                   12.6092(2)
_cell_measurement_reflns_used    5934
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.74
_cell_measurement_wavelength     0.71073
_cell_volume                     1303.23(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_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-2012 (Sheldrick, 2012)'
_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 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0448338
_diffrn_orient_matrix_UB_12      -0.0853352
_diffrn_orient_matrix_UB_13      -0.020196
_diffrn_orient_matrix_UB_21      -0.0315445
_diffrn_orient_matrix_UB_22      -0.0419214
_diffrn_orient_matrix_UB_23      0.074286
_diffrn_orient_matrix_UB_31      -0.0829561
_diffrn_orient_matrix_UB_32      -0.0218449
_diffrn_orient_matrix_UB_33      -0.0245824
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11602
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.646
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.647
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0764P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                4445
_reflns_number_total             5984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51684a.txt
_cod_data_source_block           global
_cod_database_code               7021945