Spectroscopic and Reactivity Differences in Metal Complexes Derived from Sulfur Containing Triphos Homologs
Petuker, Anette; Gerschel, Philipp; Piontek, Stefan; Ritterskamp, Nadine; Wittkamp, Florian; Iffland, Linda; Miller, Reece Graham; van Gastel, Maurice; Apfel, Ulf-Peter; Dalton Trans.  (2017) –; doi:10.1039/C7DT01459G

data_7043565
_publ_section_title
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 Spectroscopic and Reactivity Differences in Metal Complexes Derived from
 Sulfur Containing Triphos Homologs
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01459G
_journal_year                    2017
_chemical_formula_moiety         'C32 H29 Mo O3 P S2'
_chemical_formula_sum            'C32 H29 Mo O3 P S2'
_chemical_formula_weight         652.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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2017-06-22 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
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_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   15.8862(9)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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Olex2, OlexSys Ltd,
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publCIF, IUCr,
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_details
;
  1 omega -129.50   68.50   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.0000    1.0000  290.0000 198

  2 omega  -79.00  117.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   11.0000  280.0000 196

  3 phi    300.00  330.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
   0.0000  -40.0000 -109.0000     -     30

  4 omega  -24.50   34.50   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   91.0000   90.0000 59

  5 omega   32.00  138.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000 -179.0000  340.0000 106

  6 omega  -16.50  111.50   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   51.0000    0.0000 128

  7 phi    130.00  160.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
   0.0000  -40.0000    1.0000     -     30

  8 omega   11.00   41.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000 -129.0000  190.0000 30

  9 omega  -78.00   61.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000  -79.0000  320.0000 139

 10 omega   56.00  109.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0000  151.0000   20.0000 53

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_number            41654
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.6263
_diffrn_reflns_theta_max         25.6809
_diffrn_reflns_theta_min         2.9898
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95176
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3982
_reflns_number_total             5407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01459g2.cif
_cod_data_source_block           12
_cod_database_code               7043565
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              35285
_publcif_funding_html
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