Perturbation of the Charge Density between Two Bridged Mo2 Centers: The Remote Substituent Effects.
Cheng, Tao; Meng, Miao; Lei, Hao; Liu, Chun Y.; Inorganic chemistry 53 (2014) 9213–9221; doi:10.1021/ic501313q

data_4340705
_publ_section_title
;
 Perturbation of the Charge Density between Two Bridged Mo2 Centers: The
 Remote Substituent Effects.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9213
_journal_page_last               9221
_journal_paper_doi               10.1021/ic501313q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '[Mo2(C15H15N2)3]2(O2CC6H4CO2) 5.8(CH2Cl2)'
_chemical_formula_sum            'C103.8 H105.6 Cl11.6 Mo4 N12 O4'
_chemical_formula_weight         2380.24
_chemical_name_systematic
; 
 ? 
;
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_cell_measurement_theta_min      2.2318
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_diffrn_ambient_temperature      153(2)
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_diffrn_measured_fraction_theta_full 0.971
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_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_theta_full        66.29
_diffrn_reflns_theta_max         66.29
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         22606
_exptl_absorpt_coefficient_mu    6.586
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_exptl_absorpt_correction_T_min  0.61679
_exptl_absorpt_correction_type   multi-scan
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; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
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_refine_ls_number_reflns         9480
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_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+14.0871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                8147
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501313q_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4340705--4340709.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340705