Inductive modulation of tris(phosphinomethyl)phenylborate donation at group VI metals via borate phenyl substituent modification.
Fischer, Paul J.; Senthil, Shuruthi; Stephan, Jeremy T.; Swift, McKinley L; Storlie, Meghan D.; Chan, Emily T.; Vollmer, Matthew V.; Young, Victor G.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6166–6176; doi:10.1039/c8dt00703a

data_7046088
_publ_section_title
;
 Inductive modulation of tris(phosphinomethyl)phenylborate donation at
 group VI metals via borate phenyl substituent modification.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6166
_journal_page_last               6176
_journal_paper_doi               10.1039/c8dt00703a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C50 H45 B O3 P3 W, C36 H30 N P2, 0.551(C4 H8 O), 0.449(C4 H10 O)'
_chemical_formula_sum            'C92.5 H89.9 B Mo N O4 P5'
_chemical_formula_weight         1541.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-16 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.002(2)
_cell_angle_beta                 96.659(2)
_cell_angle_gamma                92.057(2)
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_cell_length_a                   13.2924(6)
_cell_length_b                   13.7468(6)
_cell_length_c                   21.6431(10)
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.34
_cell_volume                     3919.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Shelxle Rev. 836 (Huebschle 2011)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43977
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.187
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
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_exptl_crystal_size_max          0.140
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0405P)^2^+3.4404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11938
_reflns_number_total             17203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00703a2.cif
_cod_data_source_block           17174_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046074--7046090.cif.
;
_cod_original_formula_sum        'C92.50 H89.90 B Mo N O4 P5'
_cod_database_code               7046088
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              31156