4-Nitrophenyl- and 4'-nitro-1,1'-biphenyl-4-carboxylates attached to Mo2 quadruple bonds: ground versus excited state M2δ-ligand conjugation.
Alberding, Brian G.; Chisholm, Malcolm H.; Durr, Christopher B.; Gallucci, Judith C.; Ghosh, Yagnaseni; Spilker, Thomas F.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11397–11403; doi:10.1039/c4dt01073f

data_7031348
_publ_section_title
;
 4-Nitrophenyl- and 4'-nitro-1,1'-biphenyl-4-carboxylates attached to Mo2
 quadruple bonds: ground versus excited state M2\d-ligand conjugation.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11397
_journal_page_last               11403
_journal_paper_doi               10.1039/c4dt01073f
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H54 Mo2 N2 O12, 2(C4 H8 O)'
_chemical_formula_sum            'C54 H70 Mo2 N2 O14'
_chemical_formula_weight         1163
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-02-11T14:57:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6152(1)
_cell_length_b                   10.0959(1)
_cell_length_c                   25.9337(2)
_cell_measurement_reflns_used    6615
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_measurement_wavelength     0.71073
_cell_volume                     2772.54(4)
_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-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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      0.080027
_diffrn_orient_matrix_UB_12      -0.000981
_diffrn_orient_matrix_UB_13      0.022755
_diffrn_orient_matrix_UB_21      -0.050005
_diffrn_orient_matrix_UB_22      0.005577
_diffrn_orient_matrix_UB_23      0.031209
_diffrn_orient_matrix_UB_31      -0.003614
_diffrn_orient_matrix_UB_32      -0.098888
_diffrn_orient_matrix_UB_33      0.001535
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_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       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58574
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.7476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                5074
_reflns_number_total             6318
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt01073f2.cif
_cod_data_source_block           Chisholm1775
_cod_depositor_comments          'Adding full bibliography for 7031348.cif.'
_cod_original_cell_volume        2772.53(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7031348