Tuning the potential of redox-active diphosphine ligands based on the alkyne complexes [Tp*W(CO)L{η<sup>2</sup>-C<sub>2</sub>(PPh<sub>2</sub>)<sub>2</sub>}].
Ludwig, Stephan; Hamann, Friederike M.; Helmdach, Kai; Villinger, Alexander; Seidel, Wolfram W.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 326–337; doi:10.1039/d2dt02794a

data_7711904
_publ_section_title
;
 Tuning the potential of redox-active diphosphine ligands based on the
 alkyne complexes
 [Tp*W(CO)L{&#x3b7;<sup>2</sup>-C<sub>2</sub>(PPh<sub>2</sub>)<sub>2</sub>}].
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              326
_journal_page_last               337
_journal_paper_doi               10.1039/d2dt02794a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C33 H39 B F N6 O1.03 P W'
_chemical_formula_sum            'C33 H39 B F N6 O1.03 P W'
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_chemical_name_systematic
Carbonyl-eta2-diphenylphosphanylethyne-fluorido-hydrido{tris(3,4,5-trimethylpyrazolyl)borato}-tungsten(II)
_chemical_properties_physical    Air-sensitive
_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
;
2022-11-02 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
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_cell_angle_beta                 77.444(5)
_cell_angle_gamma                69.035(4)
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_cell_length_b                   10.1907(9)
_cell_length_c                   19.5548(18)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      2.34
_cell_volume                     1636.2(3)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
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_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0454
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_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.976
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.662
_diffrn_reflns_theta_min         2.339
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
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'Re-crystallisation from solvent: dichloromethane / n-pentane'
_exptl_crystal_size_max          0.120
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_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.321
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_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0370P)^2^+2.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0836
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_reflns_number_gt                10164
_reflns_number_total             11718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02794a2.cif
_cod_data_source_block           is_sl201
_cod_depositor_comments
'Adding full bibliography for 7711895--7711909.cif.'
_cod_database_code               7711904
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              45484