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_7043566
_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         '2(C26 H24 Mo O3 S3), C4 H8 O'
_chemical_formula_sum            'C56 H56 Mo2 O7 S6'
_chemical_formula_weight         1225.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_update_record
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2017-07-05 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
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_cell_angle_alpha                73.959(3)
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_cell_length_b                   10.0256(4)
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_cell_measurement_reflns_used    8163
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_cell_measurement_theta_min      4.6600
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_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
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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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_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0293
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.398
_diffrn_reflns_theta_min         4.688
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.09
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+2.5992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5241
_reflns_number_total             5540
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               7043566
_shelx_shelxl_version_number     2016/6
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_publcif_funding_html
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