Silver(I) complexes with substituted derivatives of the boron cluster anions as ligands
Kubasov, A.S.; Matveev, E. Yu.; Klyukin, I.N.; Nichugovskiy, A.I.; Zhizhin, K. Yu; Kuznetsov, N.T.; Inorganica Chimica Acta 510 (2020) 119749–; doi:10.1016/j.ica.2020.119749

data_1564298
_publ_section_title
;
 Silver(I) complexes with substituted derivatives of the boron cluster
 anions as ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119749
_journal_paper_doi               10.1016/j.ica.2020.119749
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C72 H60 Ag P4, C H2 Cl2, C5 H19 B10 O'
_chemical_formula_sum            'C78 H81 Ag B10 Cl2 O P4'
_chemical_formula_weight         1445.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                73.6220(10)
_cell_angle_beta                 85.3040(10)
_cell_angle_gamma                88.5070(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8282(4)
_cell_length_b                   14.4239(4)
_cell_length_c                   18.8399(5)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.898
_cell_measurement_theta_min      2.260
_cell_volume                     3593.14(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47658
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.461
_diffrn_reflns_theta_min         2.092
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0595 before and 0.0392 after correction. The Ratio of minimum to maximum transmission is 0.8473. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         24409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+3.7898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20831
_reflns_number_total             24409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           19kub06_0m_a
_cod_database_code               1564298
_shelx_estimated_absorpt_t_max   0.792
_shelx_estimated_absorpt_t_min   0.710
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B), C78(H78A,H78B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C47(H47), C29(H29), C53(H53), C23(H23), C77(H77),
 C16(H16), C65(H65), C13(H13), C64(H64), C7(H7), C26(H26), C58(H58), C44(H44),
 C28(H28), C76(H76), C43(H43), C71(H71), C49(H49), C14(H14), C35(H35), C15(H15),
  C25(H25), C67(H67), C22(H22), C52(H52), C11(H11), C55(H55), C37(H37),
 C59(H59), C20(H20), C75(H75), C46(H46), C8(H8), C57(H57), C51(H51), C27(H27),
 C73(H73), C9(H9), C70(H70), C63(H63), C50(H50), C56(H56), C31(H31), C69(H69),
 C45(H45), C61(H61), C21(H21), C41(H41), C74(H74), C40(H40), C33(H33), C62(H62),
  C10(H10), C68(H68), C34(H34), C32(H32), C38(H38), C39(H39)
2.c Boron cage BH refined with riding coordinates:
 B3(H3), B1(H1), B8(H8A), B4(H4), B7(H7A), B5(H5), B9(H9A), B6(H6), B10(H10A)
;
_shelx_res_checksum              13652
_shelx_hkl_checksum              67788
_olex2_submission_special_instructions 'No special instructions were received'