A new family of silver(i) complexes stabilised by the phosphanylborane (C6H5)2PBH2·N(CH3)3
Elsayed Moussa, Mehdi; Marquardt, Christian; Hegen, Oliver; Seidl, Michael; Scheer, Manfred; New Journal of Chemistry 45 (2021) 14916–14919; doi:10.1039/D0NJ01679A

data_7059562
_publ_section_title
;
 A new family of silver(i) complexes stabilised by the phosphanylborane
 (C6H5)2PBH2&#x00B7;N(CH3)3
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14916
_journal_page_last               14919
_journal_paper_doi               10.1039/D0NJ01679A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'C17 H24 Ag B N2 P, Al C36 F46 O3, 3(C H2 Cl2)'
_chemical_formula_sum            'C56 H30 Ag Al B Cl6 F46 N2 O3 P'
_chemical_formula_weight         2042.163
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-30
_audit_creation_method
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Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-04-03 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.186(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3947(1)
_cell_length_b                   19.7346(1)
_cell_length_c                   31.3137(1)
_cell_measurement_reflns_used    38571
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      66.5061
_cell_measurement_theta_min      2.8220
_cell_volume                     7036.38(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.9957
_diffrn_measured_fraction_theta_max 0.9957
_diffrn_measurement_details
;
  1 omega   16.00   96.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431 -125.0000 -180.0000 160

  2 omega  -33.00   64.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431  -38.0000  -60.0000 194

  3 omega   67.00   93.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 52

  4 omega   29.00   61.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 64

  5 omega   16.00   53.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 74

  6 omega   25.00   62.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 74

  7 omega   19.00   59.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -120.0000 80

  8 omega   70.00  127.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -180.0000 114

  9 omega   26.00   52.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000    0.0000 52

 10 omega   56.00   92.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000    0.0000 72

 11 omega   45.00   78.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 66

 12 omega   95.00  121.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 52

 13 omega  142.00  177.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 70

 14 omega   19.00   77.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -150.0000 116

 15 omega   15.00   65.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000 -180.0000 100

 16 omega   66.00   96.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 60

 17 omega  111.00  155.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 88

 18 omega   23.00   58.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 70

 19 omega   75.00  108.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000 -180.0000 66

 20 omega  134.00  164.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000 -180.0000 60

 21 omega   36.00   98.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 124

 22 omega  112.00  138.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 52

 23 omega   36.00   93.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -56.0000  179.9521 114

 24 omega    8.00  120.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   77.0000  -60.0000 224

 25 omega   12.00  115.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000 -150.0000 206

 26 omega   12.00  115.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000   90.0000 206

 27 omega   60.00  137.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 154

 28 omega   60.00  159.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 198
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1287828000
_diffrn_orient_matrix_UB_12      0.0219709000
_diffrn_orient_matrix_UB_13      0.0042774000
_diffrn_orient_matrix_UB_21      0.0411344000
_diffrn_orient_matrix_UB_22      0.0631563000
_diffrn_orient_matrix_UB_23      0.0253135000
_diffrn_orient_matrix_UB_31      0.0056157000
_diffrn_orient_matrix_UB_32      0.0402583000
_diffrn_orient_matrix_UB_33      -0.0420144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.9957
_diffrn_reflns_Laue_measured_fraction_max 0.9957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            63686
_diffrn_reflns_point_group_measured_fraction_full 0.9957
_diffrn_reflns_point_group_measured_fraction_max 0.9957
_diffrn_reflns_theta_full        66.6103
_diffrn_reflns_theta_max         66.61
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.310
_exptl_absorpt_correction_T_max  0.362
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
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_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       block
_exptl_crystal_F_000             4000.0
_exptl_crystal_size_max          0.4085
_exptl_crystal_size_mid          0.2911
_exptl_crystal_size_min          0.2675
_refine_diff_density_max         1.0999
_refine_diff_density_min         -1.0723
_refine_diff_density_rms         0.0735
_refine_ls_d_res_high            0.8399
_refine_ls_d_res_low             15.6455
_refine_ls_goodness_of_fit_ref   1.0400
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         12388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0400
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+5.5750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
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_reflns_limit_k_min              0
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_reflns_limit_l_min              -11
_reflns_number_gt                11322
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj01679a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7059562--7059565.cif.'
_cod_original_cell_volume        7036.38(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059562
_chemical_oxdiff_formula         'C56 H30 Ag Al B Cl6 F46 N2 O3 P'
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C54(H54a,H54b), C55(H55a,H55b), C56(H56a,H56b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,
 H17c)
;
_olex2_submission_special_instructions 'No special instructions were received'