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_4340709
_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(C15H9N2F6)3]2(O2CC6H4CO2) 2(CH2Cl2)'
_chemical_formula_sum            'C100 H62 Cl4 F36 Mo4 N12 O4'
_chemical_formula_weight         2705.18
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_measurement_theta_min      3.5800
_cell_volume                     5137.07(14)
_computing_molecular_graphics    XP
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_theta_full        62.72
_diffrn_reflns_theta_max         62.72
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_diffrn_standards_number         23298
_exptl_absorpt_coefficient_mu    5.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            orange
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.2
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_exptl_crystal_size_min          0.03
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_refine_ls_number_reflns         8106
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_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+5.8774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                6788
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501313q_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4340705--4340709.cif.'
_cod_original_cell_volume        5137.07(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340709