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_7046079
_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 H39 B Cr F6 O3 P3, C36 H30 N P2, 1.29(C4 H8 O), 0.71(C4 H10 O)''
_chemical_formula_sum            'C94 H86.43 B Cr F6 N O5 P5'
_chemical_formula_weight         1641.73
_chemical_name_common            17173
_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                71.3030(10)
_cell_angle_beta                 80.2710(10)
_cell_angle_gamma                80.1950(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8112(5)
_cell_length_b                   14.6992(5)
_cell_length_c                   21.4270(8)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.33
_cell_volume                     4029.6(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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            108170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_min         2.236
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1711
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_refine_diff_density_max         0.823
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         24636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0469P)^2^+3.9051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18534
_reflns_number_total             24636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00703a2.cif
_cod_data_source_block           17173_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_database_code               7046079
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              87317