Mo2 paddlewheel complexes functionalized with a single MLCT, S1 infrared-active carboxylate reporter ligand: preparation and studies of ground and photoexcited states.
Brown-Xu, Samantha E; Chisholm, Malcolm H.; Durr, Christopher B.; Lewis, Sharlene A.; Spilker, Thomas F.; Young, Philip J.; Inorganic chemistry 53 (2014) 637–644; doi:10.1021/ic402775s

data_4337564
_publ_section_title
;
 Mo2 paddlewheel complexes functionalized with a single MLCT, S1
 infrared-active carboxylate reporter ligand: preparation and studies of
 ground and photoexcited states.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              637
_journal_page_last               644
_journal_paper_doi               10.1021/ic402775s
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C53 H49 Mo2 N7 O8'
_chemical_formula_sum            'C53 H49 Mo2 N7 O8'
_chemical_formula_weight         1103.87
_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_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             2013-09-19T15:28:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.5950(5)
_cell_angle_beta                 93.1610(5)
_cell_angle_gamma                112.9910(5)
_cell_formula_units_Z            2
_cell_length_a                   12.12420(10)
_cell_length_b                   12.69390(10)
_cell_length_c                   18.6708(2)
_cell_measurement_reflns_used    11163
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     0.71073
_cell_volume                     2433.98(4)
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker AXS)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0425P)^2^+1.1428P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                8812
_reflns_number_total             11211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402775s_si_002.cif
_cod_data_source_block           sad
_cod_database_code               4337564