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_7059565
_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_absolute_configuration unk
_chemical_formula_moiety         'C15 H21 Ag B N P, B F4'
_chemical_formula_sum            'C15 H21 Ag B2 F4 N P'
_chemical_formula_weight         451.825
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1197(2)
_cell_length_b                   12.5198(2)
_cell_length_c                   12.7040(2)
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      66.3483
_cell_measurement_theta_min      3.4761
_cell_volume                     1768.61(5)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_details
;
  1 omega   15.00  114.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   77.0000 -120.0000 198

  2 omega   49.00   75.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431 -134.0000  -13.0000 52

  3 omega -109.00  -84.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  135.0000 -127.0000 50

  4 omega   15.00   44.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 58

  5 omega   66.00  166.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  150.0000 200

  6 omega   76.00  113.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 74

  7 omega   35.00   77.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   30.0000 84

  8 omega   68.00  100.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -134.0000  -13.0000 64

  9 omega   24.00   64.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 80

 10 omega   86.00  123.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 74

 11 omega   50.00  102.00   0.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   90.0000 104

 12 omega   12.00   26.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000    0.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1301840000
_diffrn_orient_matrix_UB_12      0.0090153000
_diffrn_orient_matrix_UB_13      0.0404866000
_diffrn_orient_matrix_UB_21      0.0473722000
_diffrn_orient_matrix_UB_22      -0.0229312000
_diffrn_orient_matrix_UB_23      -0.1116689000
_diffrn_orient_matrix_UB_31      -0.0007046000
_diffrn_orient_matrix_UB_32      0.1205717000
_diffrn_orient_matrix_UB_33      -0.0243859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5953
_diffrn_reflns_point_group_measured_fraction_full 0.9430
_diffrn_reflns_point_group_measured_fraction_max 0.9430
_diffrn_reflns_theta_full        66.4518
_diffrn_reflns_theta_max         66.45
_diffrn_reflns_theta_min         4.96
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86424
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       needle
_exptl_crystal_F_000             909.178
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.0393
_refine_diff_density_max         1.2089
_refine_diff_density_min         -0.6691
_refine_diff_density_rms         0.0910
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.424(11)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.9172
_refine_ls_goodness_of_fit_ref   1.0323
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0318
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0630P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.870
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                2768
_reflns_number_total             2926
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj01679a2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7059562--7059565.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7059565
_chemical_oxdiff_formula         'Ag1 C15 P1 B2 F4 N1 H21'
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.576(11)
 0.424(11)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F2-B2 \\sim F4B-B2 \\sim F3A-B2
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
F4B \\sim F4A \\sim F3B \\sim F3A: within 1.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.8A
5. Others
 Sof(F4B)=Sof(F3B)=1-FVAR(1)
 Sof(F4A)=Sof(F3A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C7(H7), C14(H14), C8(H8), C9(H9), C5(H5), C13(H13),
 C6(H6), C12(H12)
6.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c)
;
_olex2_submission_special_instructions 'No special instructions were received'