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_7043563
_publ_section_title
;
 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         'C44 H39 Mo O3 P3'
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_space_group_IT_number           146
_space_group_name_Hall           'R 3'
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2017-06-22 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
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_cell_formula_units_Z            3
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_cell_length_c                   10.2589(9)
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_cell_measurement_temperature    170
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_molecular_graphics
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Olex2, OlexSys Ltd,
Version 1.2
(compiled Mar  28 2017)
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publCIF, IUCr,
Version 1.9.20_c
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_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  0.1558
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17979
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         36.580
_diffrn_reflns_theta_min         3.291
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78578
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         4.006
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details
;
 Flack x determined using 1136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1271P)^2^+10.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2400
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.724
_reflns_number_gt                3385
_reflns_number_total             4527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01459g2.cif
_cod_data_source_block           14
_cod_original_cell_volume        2854.2(5)
_cod_database_code               7043563
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              64361
_publcif_funding_html
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