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_1564300
_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 H71 Ag2 B12 Cl P4'
_chemical_formula_sum            'C72 H71 Ag2 B12 Cl P4'
_chemical_formula_weight         1441.07
_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                102.726(11)
_cell_angle_beta                 95.137(12)
_cell_angle_gamma                113.616(11)
_cell_formula_units_Z            1
_cell_length_a                   11.006(2)
_cell_length_b                   12.652(2)
_cell_length_c                   16.226(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.230
_cell_measurement_theta_min      27.954
_cell_volume                     1979.0(6)
_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      296.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.830
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.824
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0093(9)
_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   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0723P)^2^+0.0611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7393
_reflns_number_total             9409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           b107
_cod_original_cell_volume        1978.9(7)
_cod_database_code               1564300
_shelx_estimated_absorpt_t_max   0.830
_shelx_estimated_absorpt_t_min   0.760
_olex2_refinement_description
;
1. Others
 Fixed Sof: H1(0.5) Cl1(0.5)
 Fixed Uiso: H2(0.071) H3(0.084) H4(0.083) H5(0.08) H6(0.069) H8(0.073)
 H9(0.089) H10(0.092) H11(0.09) H12(0.08) H14(0.077) H15(0.098) H16(0.107)
 H17(0.104) H18(0.086) H20(0.074) H21(0.088) H22(0.091) H23(0.092) H24(0.08)
 H26(0.082) H27(0.106) H28(0.12) H29(0.119) H30(0.089) H32(0.078) H33(0.098)
 H34(0.112) H35(0.128) H36(0.099) H1(0.062) H2A(0.063) H3A(0.063) H4A(0.061)
 H5A(0.064) H6A(0.061)
 Fixed X: H2(0.762628) H3(0.648026) H4(0.62317) H5(0.701316) H6(0.814966)
 H8(1.058535) H9(1.289242) H10(1.443375) H11(1.368701) H12(1.138123)
 H14(1.01974) H15(0.955043) H16(0.749275) H17(0.606465) H18(0.668925)
 H20(1.035097) H21(1.191686) H22(1.179135) H23(1.021545) H24(0.861978)
 H26(0.542112) H27(0.480843) H28(0.645559) H29(0.873798) H30(0.935014)
 H32(0.69011) H33(0.500491) H34(0.349502) H35(0.38421) H36(0.575671)
 H1(1.180779) H2A(0.888936) H3A(0.986296) H4A(1.214119) H5A(1.259992)
 H6A(1.056288)
 Fixed Y: H2(0.957642) H3(1.074157) H4(1.123182) H5(1.048403) H6(0.930417)
 H8(1.094881) H9(1.217758) H10(1.141325) H11(0.937838) H12(0.815099)
 H14(0.826245) H15(0.694704) H16(0.528912) H17(0.489086) H18(0.618566)
 H20(0.665997) H21(0.625509) H22(0.433388) H23(0.285351) H24(0.322604)
 H26(0.361092) H27(0.247699) H28(0.251831) H29(0.372224) H30(0.485843)
 H32(0.337179) H33(0.2594) H34(0.342844) H35(0.50431) H36(0.586544)
 H1(0.907974) H2A(0.75277) H3A(0.937231) H4A(1.149561) H5A(1.101683)
 H6A(0.855065)
 Fixed Z: H2(0.758051) H3(0.743268) H4(0.61498) H5(0.499471) H6(0.512804)
 H8(0.661196) H9(0.687358) H10(0.708872) H11(0.701134) H12(0.679987)
 H14(0.497735) H15(0.359767) H16(0.318373) H17(0.415073) H18(0.554002)
 H20(0.904732) H21(0.981926) H22(0.948859) H23(0.833624) H24(0.754729)
 H26(0.653502) H27(0.507806) H28(0.428451) H29(0.491302) H30(0.635426)
 H32(0.855188) H33(0.91491) H34(0.920127) H35(0.864337) H36(0.805812)
 H1(1.048591) H2A(0.988324) H3A(1.15658) H4A(1.138758) H5A(0.960091)
 H6A(0.867488)
;
_shelx_res_checksum              47531
_shelx_hkl_checksum              83940
_shelx_fab_checksum              40913
_olex2_submission_special_instructions 'No special instructions were received'