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_1564301
_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         'C74 H72 Ag2 B10 O2 P4'
_chemical_formula_sum            'C74 H72 Ag2 B10 O2 P4'
_chemical_formula_weight         1441.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 97.235(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.647(5)
_cell_length_b                   14.796(6)
_cell_length_c                   37.721(15)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.230
_cell_measurement_theta_min      27.954
_cell_volume                     7556(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            20035
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.002
_diffrn_reflns_theta_min         2.039
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.6534
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00098(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         16495
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0841P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9334
_reflns_number_total             16495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           1
_cod_database_code               1564301
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.801
_olex2_refinement_description
;
1. Shared sites
{C49B, C49A, C49}
{C67, C67B, C67A}
{C68A, C68}
{H68A, H68}
{H72B, H72A}
2. Others
 Fixed Sof: C49(0.39) C50(0.39) H50(0.39) C51(0.39) H51(0.39) C52(0.39)
 H52(0.39) C53(0.39) H53(0.39) C54(0.39) H54(0.39) C49A(0.45) C50A(0.45)
 H50A(0.45) C51A(0.45) H51A(0.45) C52A(0.45) H52A(0.45) C53A(0.45) H53A(0.45)
 C54A(0.45) H54A(0.45) C49B(0.16) C50B(0.16) H50B(0.16) C51B(0.16) H51B(0.16)
 C52B(0.16) H52B(0.16) C53B(0.16) H53B(0.16) C54B(0.16) H54B(0.16) C67(0.3)
 C68(0.3) H68(0.3) C69(0.3) H69(0.3) C70(0.3) H70(0.3) C71(0.3) H71(0.3)
 C72(0.3) H72(0.3) C67A(0.51) C68A(0.51) H68A(0.51) C69A(0.51) H69A(0.51)
 C70A(0.51) H70A(0.51) C71A(0.51) H71A(0.51) C72A(0.51) H72A(0.51) C67B(0.19)
 C68B(0.19) H68B(0.19) C69B(0.19) H69B(0.19) C70B(0.19) H70B(0.19) C71B(0.19)
 H71B(0.19) C72B(0.19) H72B(0.19)
 Fixed Uiso: H2(0.093) H3(0.097) H4(0.094) H5(0.09) H6(0.077) H8(0.109)
 H9(0.143) H10(0.142) H11(0.147) H12(0.118) H14(0.103) H15(0.13) H16(0.121)
 H17(0.15) H18(0.133) H20(0.091) H21(0.106) H22(0.11) H23(0.125) H24(0.09)
 H26(0.104) H27(0.13) H28(0.145) H29(0.125) H30(0.096) H32(0.077) H33(0.088)
 H34(0.104) H35(0.12) H36(0.095) H38(0.104) H39(0.149) H40(0.152) H41(0.141)
 H42(0.1) H44(0.124) H45(0.155) H46(0.168) H47(0.164) H48(0.129) H50(0.136)
 H51(0.136) H52(0.108) H53(0.128) H54(0.11) H50A(0.136) H51A(0.136) H52A(0.108)
 H53A(0.128) H54A(0.11) H50B(0.136) H51B(0.136) H52B(0.108) H53B(0.128)
 H54B(0.11) H56(0.091) H57(0.114) H58(0.125) H59(0.124) H60(0.1) H62(0.11)
 H63(0.153) H64(0.156) H65(0.132) H66(0.104) H68(0.118) H69(0.158) H70(0.156)
 H71(0.138) H72(0.115) H68A(0.118) H69A(0.158) H70A(0.156) H71A(0.138)
 H72A(0.115) H68B(0.118) H69B(0.158) H70B(0.156) H71B(0.138) H72B(0.115)
 H74A(0.155) H74B(0.155) H74C(0.155) H1(0.077) H3A(0.08) H4A(0.074) H5A(0.062)
 H6A(0.066) H7(0.07) H8A(0.062) H9A(0.062) H10A(0.066)
 Fixed X: H2(0.214922) H3(0.31691) H4(0.469798) H5(0.526558) H6(0.425251)
 H8(0.133172) H9(-0.032809) H10(-0.156898) H11(-0.120672) H12(0.041226)
 H14(0.294751) H15(0.294862) H16(0.243338) H17(0.189188) H18(0.181753)
 H20(0.006417) H21(-0.123936) H22(-0.145978) H23(-0.038374) H24(0.090702) H26(-
 0.020778) H27(-0.088761) H28(-0.001552) H29(0.159278) H30(0.226818)
 H32(0.134998) H33(0.217431) H34(0.360611) H35(0.420213) H36(0.339109)
 H38(0.806874) H39(0.932493) H40(1.024985) H41(0.995254) H42(0.867118)
 H44(0.65518) H45(0.717618) H46(0.876503) H47(0.981913) H48(0.919697)
 H50(0.750566) H51(0.715786) H52(0.647448) H53(0.611473) H54(0.644358)
 H50A(0.770874) H51A(0.751156) H52A(0.672409) H53A(0.611467) H54A(0.627499)
 H50B(0.787679) H51B(0.767462) H52B(0.671974) H53B(0.592616) H54B(0.611309)
 H56(0.244079) H57(0.22676) H58(0.347699) H59(0.492481) H60(0.516372)
 H62(0.212178) H63(0.067064) H64(0.048647) H65(0.176254) H66(0.325332)
 H68(0.441588) H69(0.441609) H70(0.401948) H71(0.363394) H72(0.365485)
 H68A(0.444588) H69A(0.416057) H70A(0.353348) H71A(0.325094) H72A(0.355605)
 H68B(0.469915) H69B(0.530374) H70B(0.501568) H71B(0.411143) H72B(0.350802)
 H74A(0.489292) H74B(0.389781) H74C(0.448953) H1(0.646594) H3A(0.719172)
 H4A(0.717124) H5A(0.487741) H6A(0.548469) H7(0.708874) H8A(0.545582)
 H9A(0.383313) H10A(0.502097)
 Fixed Y: H2(0.977997) H3(1.074123) H4(1.112157) H5(1.05556) H6(0.958417)
 H8(1.048472) H9(1.094911) H10(0.987932) H11(0.839956) H12(0.793735)
 H14(0.696114) H15(0.555939) H16(0.541918) H17(0.666388) H18(0.806664)
 H20(0.875488) H21(0.7752) H22(0.695374) H23(0.713905) H24(0.821145)
 H26(1.02615) H27(1.164163) H28(1.264494) H29(1.229936) H30(1.090199)
 H32(1.049178) H33(1.072926) H34(0.997479) H35(0.890059) H36(0.866201)
 H38(0.6139) H39(0.651769) H40(0.539393) H41(0.38776) H42(0.349247)
 H44(0.511897) H45(0.507443) H46(0.464528) H47(0.438452) H48(0.434459)
 H50(0.264299) H51(0.119053) H52(0.097289) H53(0.218008) H54(0.366662)
 H50A(0.289128) H51A(0.135938) H52A(0.081482) H53A(0.181074) H54A(0.337572)
 H50B(0.31453) H51B(0.159298) H52B(0.082623) H53B(0.155927) H54B(0.31377)
 H56(0.328817) H57(0.237794) H58(0.236163) H59(0.313663) H60(0.396341)
 H62(0.416882) H63(0.497701) H64(0.632688) H65(0.687405) H66(0.606961)
 H68(0.462368) H69(0.373967) H70(0.223557) H71(0.158054) H72(0.246559)
 H68A(0.463133) H69A(0.385834) H70A(0.241653) H71A(0.170258) H72A(0.247694)
 H68B(0.462216) H69B(0.369903) H70B(0.217235) H71B(0.153825) H72B(0.246017)
 H74A(1.139868) H74B(1.093434) H74C(1.150713) H1(0.938902) H3A(0.895984)
 H4A(0.750406) H5A(0.805128) H6A(0.83739) H7(0.699036) H8A(0.635284)
 H9A(0.777544) H10A(0.648497)
 Fixed Z: H2(0.257527) H3(0.294592) H4(0.279825) H5(0.229217) H6(0.191601)
 H8(0.184714) H9(0.174729) H10(0.174227) H11(0.181973) H12(0.192408)
 H14(0.175886) H15(0.204079) H16(0.259249) H17(0.286316) H18(0.258709)
 H20(0.109239) H21(0.097676) H22(0.045801) H23(0.003688) H24(0.012749)
 H26(0.053218) H27(0.064009) H28(0.102667) H29(0.127989) H30(0.116991)
 H32(0.010583) H33(-0.038695) H34(-0.043989) H35(-0.002202) H36(0.047601)
 H38(0.14962) H39(0.194571) H40(0.225089) H41(0.21048) H42(0.165062)
 H44(0.044707) H45(-0.010457) H46(-0.012648) H47(0.040357) H48(0.094365)
 H50(0.081046) H51(0.098839) H52(0.150616) H53(0.185224) H54(0.167498)
 H50A(0.080486) H51A(0.088993) H52A(0.134409) H53A(0.173738) H54A(0.165382)
 H50B(0.082421) H51B(0.07592) H52B(0.111516) H53B(0.15362) H54B(0.160373)
 H56(0.073721) H57(0.02365) H58(-0.014067) H59(0.000983) H60(0.054044)
 H62(0.139649) H63(0.136831) H64(0.106112) H65(0.07988) H66(0.081137)
 H68(0.18668) H69(0.237446) H70(0.231578) H71(0.176226) H72(0.124294)
 H68A(0.186014) H69A(0.237145) H70A(0.232146) H71A(0.177566) H72A(0.125362)
 H68B(0.182116) H69B(0.229426) H70B(0.226378) H71B(0.176847) H72B(0.128072)
 H74A(0.054881) H74B(0.061297) H74C(0.091767) H1(0.175269) H3A(0.108517)
 H4A(0.173602) H5A(0.182783) H6A(0.057093) H7(0.098489) H8A(0.151382)
 H9A(0.111236) H10A(0.073676)
;
_shelx_res_checksum              68824
_shelx_hkl_checksum              90747
_olex2_submission_special_instructions 'No special instructions were received'