Structure, solution assembly, and electroconductivity of nanosized argento-organic-cluster/framework templated by chromate.
Li, Xiao-Yu; Su, Hai-Feng; Kurmoo, Mohamedally; Tung, Chen-Ho; Sun, Di; Zheng, Lan-Sun; Nanoscale 9 (2017) 5305–5314; doi:10.1039/c7nr00732a

data_1545610
_publ_section_title
;
 Structure, solution assembly, and electroconductivity of nanosized
 argento-organic-cluster/framework templated by chromate.
;
_journal_issue                   16
_journal_name_full               Nanoscale
_journal_page_first              5305
_journal_page_last               5314
_journal_paper_doi               10.1039/c7nr00732a
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety
'C276 H312 Ag47 Cr4 F54 O52 S24, 2(C6 H14 N2 O2)'
_chemical_formula_sum            'C288 H340 Ag47 Cr4 F54 N4 O56 S24'
_chemical_formula_weight         11826.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2017-03-04 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   47.992(3)
_cell_length_b                   50.873(3)
_cell_length_c                   64.857(4)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.22
_cell_volume                     158348(17)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_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      100.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.1303
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            153164
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.047
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_description       block
_exptl_crystal_F_000             91504
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.302
_refine_diff_density_min         -2.970
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2313
_refine_ls_number_reflns         34435
_refine_ls_number_restraints     1459
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.2393
_refine_ls_R_factor_gt           0.1270
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1533P)^2^+33889.8867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.4121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15796
_reflns_number_total             34435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nr00732a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1545608--1545612.cif.'
_cod_original_cell_volume        158350(16)
_cod_database_code               1545610
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C125-C126
 1.55 with sigma of 0.01
 C124-C123
 1.55 with sigma of 0.01
 C121-C122
 1.55 with sigma of 0.01
 C128-C127
 1.55 with sigma of 0.01
 C126-O25
 1.25 with sigma of 0.01
 C126-O26
 1.25 with sigma of 0.01
 C127-O27
 1.25 with sigma of 0.01
 C121-O17
 1.25 with sigma of 0.01
 O18-C121
 1.25 with sigma of 0.01
 C129-O12
 1.25 with sigma of 0.02
 C131-O13
 1.25 with sigma of 0.02
 C133-O7
 1.25 with sigma of 0.02
 C133-O8
 1.25 with sigma of 0.02
 C130-C129
 1.55 with sigma of 0.01
 C129-O11
 1.25 with sigma of 0.02
 O11A-C129
 1.25 with sigma of 0.02
 O23-C123
 1.25 with sigma of 0.01
 O9-C136
 1.25 with sigma of 0.01
 O10-C136
 1.25 with sigma of 0.01
 C99-C97
 1.55 with sigma of 0.01
 C97-C100
 1.55 with sigma of 0.01
 C97-C98
 1.55 with sigma of 0.01
 C97-C94
 1.55 with sigma of 0.01
 C100-C98
 2.35 with sigma of 0.01
 C99-C98
 2.35 with sigma of 0.01
 C99-C100
 2.35 with sigma of 0.01
 C97-C93
 2.35 with sigma of 0.01
 C95-C97
 2.35 with sigma of 0.01
 C94-C100
 2.35 with sigma of 0.01
 C70-C68
 2.35 with sigma of 0.01
 C69-C70
 2.35 with sigma of 0.01
 C69-C68
 2.35 with sigma of 0.01
 C70-C67
 1.55 with sigma of 0.01
 C69-C67
 1.55 with sigma of 0.01
 C67-C68
 1.55 with sigma of 0.01
 C135-C136
 1.55 with sigma of 0.01
 C127-O28
 1.25 with sigma of 0.01
 C8-C10
 2.35 with sigma of 0.01
 F21-C124
 1.45 with sigma of 0.01
 C124-F19
 1.45 with sigma of 0.01
 C124-F20
 1.45 with sigma of 0.01
 F16-C122
 1.45 with sigma of 0.01
 F18-C122
 1.45 with sigma of 0.01
 C122-F17
 1.45 with sigma of 0.01
 F21-F19
 2.35 with sigma of 0.01
 F19-F20
 2.35 with sigma of 0.01
 F21-F20
 2.35 with sigma of 0.01
 F21-C123
 2.35 with sigma of 0.01
 C123-F20
 2.35 with sigma of 0.01
 F19-C123
 2.35 with sigma of 0.01
 F2-F3
 2.35 with sigma of 0.01
 F1-F2
 2.35 with sigma of 0.01
 F3-F1
 2.35 with sigma of 0.01
 F2-C129
 2.35 with sigma of 0.01
 F3-C129
 2.35 with sigma of 0.01
 C129-F1
 2.35 with sigma of 0.01
 F5-F4
 2.35 with sigma of 0.01
 F6-F5
 2.35 with sigma of 0.01
 F6-F4
 2.35 with sigma of 0.01
 F8-C135
 1.45 with sigma of 0.01
 C135-F9
 1.45 with sigma of 0.01
 F9-F8
 2.35 with sigma of 0.01
 F7-F9
 2.35 with sigma of 0.01
 F7-F8
 2.35 with sigma of 0.01
 F8-C136
 2.35 with sigma of 0.01
 C136-F7
 2.35 with sigma of 0.01
 F9-C136
 2.35 with sigma of 0.01
 C132-C131
 1.55 with sigma of 0.01
 F12-C131
 2.35 with sigma of 0.01
 F10-C131
 2.35 with sigma of 0.01
 F11-C131
 2.35 with sigma of 0.01
 F11-F12
 2.35 with sigma of 0.01
 F11-F10
 2.35 with sigma of 0.01
 F10-F12
 2.35 with sigma of 0.01
 C125-F14
 1.45 with sigma of 0.01
 F15-C125
 1.45 with sigma of 0.01
 F13-C125
 1.45 with sigma of 0.01
 F15-C126
 2.35 with sigma of 0.01
 F14-C126
 2.35 with sigma of 0.01
 F13-C126
 2.35 with sigma of 0.01
 F15-F13
 2.35 with sigma of 0.01
 F15-F14
 2.35 with sigma of 0.01
 F13-F14
 2.35 with sigma of 0.01
 O30-O29
 2.2 with sigma of 0.01
 C150-N2
 1.55 with sigma of 0.01
 N2-C149
 1.55 with sigma of 0.01
 C143-C142
 2.35 with sigma of 0.01
 C142-O16
 1.25 with sigma of 0.01
 N3-C142
 1.55 with sigma of 0.01
 C144-N3
 1.55 with sigma of 0.01
 C143-N3
 1.55 with sigma of 0.01
 C138-C137
 1.55 with sigma of 0.01
 F23-C137
 2.35 with sigma of 0.01
 F22-C137
 2.35 with sigma of 0.01
 F23-F22
 2.35 with sigma of 0.01
 F24-C138
 1.45 with sigma of 0.01
 F23-C138
 1.45 with sigma of 0.01
 C138-F22
 1.45 with sigma of 0.01
 C137-O5
 1.25 with sigma of 0.01
 C137-O6
 1.25 with sigma of 0.01
 C152-F29
 1.45 with sigma of 0.01
 F30-C152
 1.45 with sigma of 0.01
 C152-F28
 1.45 with sigma of 0.01
 F29-F30
 2.35 with sigma of 0.01
 F30-F28
 2.35 with sigma of 0.01
 F29-F28
 2.35 with sigma of 0.01
 C151-F29
 2.35 with sigma of 0.01
 C151-F30
 2.35 with sigma of 0.01
 C151-F28
 2.35 with sigma of 0.01
 O29-C151
 1.25 with sigma of 0.01
 C151-O30
 1.25 with sigma of 0.01
 O29-C152
 2.35 with sigma of 0.01
 O2-O3
 2.4 with sigma of 0.01
 O20-Cr2
 1.55 with sigma of 0.01
 O19-O20
 2.4 with sigma of 0.01
 O20-O21
 2.4 with sigma of 0.01
 O22A-Cr2
 1.55 with sigma of 0.01
 O22-O20
 1.55 with sigma of 0.01
 O22-O22A
 1.55 with sigma of 0.01
 O22A-O21A
 1.55 with sigma of 0.01
 O21A-O21
 1.55 with sigma of 0.01
 O21-O20A
 1.55 with sigma of 0.01
 O20A-O20
 1.55 with sigma of 0.01
 O21A-Cr2
 1.55 with sigma of 0.01
 O2A-O1
 1.55 with sigma of 0.01
 C9-C10
 2.35 with sigma of 0.01
 C9-C8
 2.35 with sigma of 0.01
3. Restrained planarity
 C148, C149, C150, N2
 with sigma of 0.001
 C142, C143, C144, N3, O16
 with sigma of 0.001
 C137, C138, O5, O6
 with sigma of 0.001
 O20, O20A, O21, O21A, O22
 with sigma of 0.001
 O1A, O1, O2A, O2, O3A, O3
 with sigma of 0.001
4. Rigid bond restraints
 Ag27, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F2, C130
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C97, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Cr2 \\sim O19 \\sim O20 \\sim O21 \\sim O22: within 1.7A with sigma of 0.001
and sigma for terminal atoms of 0.08
Cr1 \\sim O1A \\sim O2 \\sim O3 \\sim O4: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.08
O22A \\sim O22 \\sim O19 \\sim O20 \\sim O20A \\sim O21 \\sim O21A \\sim O3A
\\sim O3 \\sim O1A \\sim O1 \\sim O2A \\sim O2 \\sim O4: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.08
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim
C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100
\\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107
\\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114
\\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim C129
\\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135 \\sim C136
\\sim C142 \\sim C143 \\sim C144 \\sim C151 \\sim C152 \\sim C2 \\sim C3 \\sim
C4 \\sim C5 \\sim C6 \\sim C1 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19
\\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27
\\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35
\\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43
\\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51
\\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59
\\sim C60 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126
\\sim C127 \\sim C128 \\sim C137 \\sim C138 \\sim C139 \\sim C140 \\sim C141
\\sim C148 \\sim C149 \\sim C150 \\sim C145 \\sim C146 \\sim C147 \\sim O1A
\\sim O2 \\sim O3 \\sim O4 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim
O11A \\sim O12 \\sim O13 \\sim O14 \\sim O14A \\sim O16 \\sim O29 \\sim O30
\\sim O5 \\sim O6 \\sim O17 \\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22
\\sim O23 \\sim O24 \\sim O24A \\sim O25 \\sim O26 \\sim O27 \\sim O28 \\sim
O28A \\sim O15 \\sim O32 \\sim O31 \\sim O2A \\sim O3A \\sim O20A \\sim O21A
\\sim O1 \\sim O22A \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim
F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12 \\sim F28 \\sim F29 \\sim
F30 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim
F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim F25 \\sim F25A \\sim F26
\\sim F26A \\sim F27 \\sim F27A \\sim N3 \\sim N4 \\sim N2 \\sim N1: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08
6. Others
 Fixed Sof: C142(0.5) H142(0.5) C143(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 C144(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C151(0.5) C152(0.5) F28(0.5) F29(0.5)
 F30(0.5) O1A(0.5) O2(0.5) O3(0.1) O11(0.5) O11A(0.5) O14(0.5) O14A(0.5)
 O29(0.5) O30(0.5) C137(0.5) C138(0.5) F23(0.5) F24(0.5) F25(0.5) F25A(0.5)
 F26(0.5) F26A(0.5) F27(0.5) F27A(0.5) O5(0.5) O6(0.5) O20(0.2) O21(0.5)
 O22(0.8) O24(0.5) O24A(0.5) O28(0.5) O28A(0.5) C139(0.5) H13A(0.5) C140(0.5)
 H13B(0.5) H14G(0.5) H14H(0.5) C141(0.5) H141(0.5) H14I(0.5) H14J(0.5)
 C148(0.5) H148(0.5) C149(0.5) H14K(0.5) H14L(0.5) H14M(0.5) C150(0.5)
 H150(0.5) H14N(0.5) H14O(0.5) C145(0.5) H145(0.5) C146(0.5) H14P(0.5)
 H14Q(0.5) H14R(0.5) C147(0.5) H14S(0.5) H14T(0.5) H14U(0.5) O2A(0.5) O3A(0.9)
 O20A(0.8) O21A(0.5) O1(0.5) O22A(0.2)
7.a Riding coordinates:
 C142(H142), C143(H14A,H14B,H14C), C144(H14D,H14E,H14F), C139(H13A), C140(H13B,
 H14G,H14H), C141(H141,H14I,H14J), C148(H148), C149(H14K,H14L,H14M), C150(H150,
 H14N,H14O), C145(H145), C146(H14P,H14Q,H14R), C147(H14S,H14T,H14U)
7.b Me refined with riding coordinates:
 C90(H90A,H90B,H90C), C108(H10G,H10H,H10I), C118(H11D,H11E,H11F), C8(H8A,H8B,
 H8C), C9(H9A,H9B,H9C), C49(H49A,H49B,H49C)
7.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C63(H63), C65(H65), C66(H66), C72(H72), C73(H73), C75(H75),
 C76(H76), C82(H82), C83(H83), C85(H85), C86(H86), C92(H92), C93(H93), C95(H95),
  C96(H96), C102(H102), C103(H103), C105(H105), C106(H106), C112(H112),
 C113(H113), C115(H115), C116(H116), C2(H2), C3(H3), C5(H5), C6(H6), C12(H12),
 C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26), C32(H32),
  C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45), C46(H46),
 C52(H52), C53(H53), C55(H55), C56(H56)
7.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C1)
7.e Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F),
 C109(H10J,H10K,H10L), C110(H11A,H11B,H11C), C119(H11G,H11H,H11I), C120(H12A,
 H12B,H12C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'