[Ag<sub>15</sub>(N-triphos)<sub>4</sub>(Cl<sub>4</sub>)](NO<sub>3</sub>)<sub>3</sub>: a stable Ag-P superatom with eight electrons (N-triphos = tris((diphenylphosphino)methyl)amine).
Shen, Xue-Tao; Ma, Xue-Li; Ni, Qing-Ling; Ma, Meng-Xia; Gui, Liu-Cheng; Hou, Cheng; Hou, Ruo-Bing; Wang, Xiu-Jian; Nanoscale 10 (2018) 515–519; doi:10.1039/c7nr07308a

data_1548363
_publ_section_title
;
 [Ag<sub>15</sub>(N-triphos)<sub>4</sub>(Cl<sub>4</sub>)](NO<sub>3</sub>)<sub>3</sub>:
 a stable Ag-P superatom with eight electrons (N-triphos =
 tris((diphenylphosphino)methyl)amine).
;
_journal_issue                   2
_journal_name_full               Nanoscale
_journal_page_first              515
_journal_page_last               519
_journal_paper_doi               10.1039/c7nr07308a
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         '0.33(C312 H272 Ag30 Cl8 N8 P24)'
_chemical_formula_sum            'C100 H100 Ag15 Cl4 N4 O10 P12'
_chemical_formula_weight         3649.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_audit_update_record
;
2017-09-26 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   18.702(4)
_cell_length_b                   36.975(7)
_cell_length_c                   28.652(6)
_cell_measurement_temperature    293(2)
_cell_volume                     19813(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30936
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.057
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_min         2.469
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             10566
_refine_diff_density_max         7.458
_refine_diff_density_min         -3.979
_refine_diff_density_rms         0.497
_refine_ls_abs_structure_details
;
 Flack x determined using 4558 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.608
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         16793
_refine_ls_number_restraints     1140
_refine_ls_restrained_S_all      3.526
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.1632
_refine_ls_shift/su_max          1.423
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4575
_refine_ls_wR_factor_ref         0.4802
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                13666
_reflns_number_total             16793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nr07308a2.cif
_cod_data_source_block           1_sqd
_cod_depositor_comments          'Adding full bibliography for 1548363.cif.'
_cod_database_code               1548363
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C40(H40A,H40B), C53(H53A,H53B), C66(H66A,H66B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
3.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C12,C13), C15(C16,C17,C18,C19,C20), C21(C22,
 C23,C24,C25,C26), C28(C29,C30,C31,C32,C33), C34(C35,C36,C37,C38,C39), C41(C42,
 C43,C44,C45,C46), C47(C48,C49,C50,C51,C52), C60(C61,C62,C63,C64,C65), C67(C68,
 C69,C70,C71,C72), C73(C74,C75,C76,C77,C78)
;
_shelx_res_checksum              37993
_olex2_submission_special_instructions 'No special instructions were received'