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_1545611
_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         '0.5(C228 H480 Ag80 Cr10 F18 O52 S54)'
_chemical_formula_sum            'C114 H240 Ag40 Cr5 F9 O26 S27'
_chemical_formula_weight         7638.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-02
_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                 96.6012(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.9630(4)
_cell_length_b                   28.7840(4)
_cell_length_c                   21.7978(3)
_cell_measurement_reflns_used    12427
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69.2220
_cell_measurement_theta_min      4.0780
_cell_volume                     20544.8(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      173.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38362
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.083
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    34.880
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.26461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_description       block
_exptl_crystal_F_000             14580
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.591
_refine_diff_density_min         -2.106
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         19147
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+22.5130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12273
_reflns_number_total             19147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nr00732a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1545608--1545612.cif.'
_cod_database_code               1545611
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.229
_shelx_estimated_absorpt_t_min   0.102
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H58C,H58D} of C58A, {H58A,H58B} of C58, {H15A,H15B} of
  C15, {H23A,H23B} of C23, {H27A,H27B} of C27, {H19A,H19B} of C19, {H31A,H31B}
  of C31, {H6A,H6B} of C6, {H2A,H2B} of C2, {H11A,H11B} of C11, {H38A,H38B} of
  C38, {H34A,H34B} of C34, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H51A,H51B} of C51
2. Restrained distances
 C43-O1
 1.25 with sigma of 0.01
 O2-C43
 1.25 with sigma of 0.01
 O1-O2
 2.3 with sigma of 0.01
 C4-C3
 1.55 with sigma of 0.01
 C3-C2
 1.55 with sigma of 0.01
 C2-C1
 1.55 with sigma of 0.01
 C1-C3
 2.35 with sigma of 0.01
 C4-C2
 2.35 with sigma of 0.01
 C58A-C59A
 1.55 with sigma of 0.01
 C17-C19
 2.35 with sigma of 0.01
 C20-C18
 2.35 with sigma of 0.01
 C17-C18
 1.55 with sigma of 0.01
 C18-C19
 1.55 with sigma of 0.01
 C19-C20
 1.55 with sigma of 0.01
 C23-C22
 1.55 with sigma of 0.01
 C43-C44
 1.5 with sigma of 0.02
 F5-C43
 2.35 with sigma of 0.01
 C44-F5
 1.4 with sigma of 0.01
 F5A-F5
 1.4 with sigma of 0.01
 F5-F4A
 1.4 with sigma of 0.01
 F6A-C44
 1.4 with sigma of 0.01
 F4A-C44
 1.4 with sigma of 0.01
 F5A-C44
 1.4 with sigma of 0.01
 F6-F5
 2.35 with sigma of 0.01
 F6-C43
 2.35 with sigma of 0.01
 C44-F6
 1.4 with sigma of 0.01
 F6A-F6
 1.4 with sigma of 0.01
 F6-F5A
 1.4 with sigma of 0.01
 F4-F5
 2.35 with sigma of 0.01
 F6-F4
 2.35 with sigma of 0.01
 F4-C43
 2.35 with sigma of 0.01
 F4-C44
 1.4 with sigma of 0.01
 F4-F4A
 1.4 with sigma of 0.01
 F4-F6A
 1.4 with sigma of 0.01
 C59A-S14A
 1.85 with sigma of 0.01
 C47-C48
 1.55 with sigma of 0.01
 C51-C50
 1.55 with sigma of 0.01
 C57A-C58A
 2.35 with sigma of 0.01
 C57A-S14
 2.85 with sigma of 0.01
 C59A-C57A
 1.55 with sigma of 0.01
 C52A-C50
 2.35 with sigma of 0.01
 C50-C49
 1.55 with sigma of 0.01
 C52A-C49
 1.55 with sigma of 0.01
 C30-C31
 1.55 with sigma of 0.01
 C30-C29
 1.55 with sigma of 0.01
 C60A-C58A
 1.55 with sigma of 0.01
 C60A-C59A
 2.35 with sigma of 0.01
 C59-C60
 1.55 with sigma of 0.01
 C24-C23
 1.55 with sigma of 0.01
 C53A-C55
 2.35 with sigma of 0.01
 C59-C57
 2.35 with sigma of 0.01
 C57-C58
 1.55 with sigma of 0.01
 C52-C50
 2.35 with sigma of 0.01
 C51-C52
 1.55 with sigma of 0.01
3. Restrained planarity
 F4, F4A, F5, F5A, F6, F6A
 with sigma of 0.05
4. Rigid bond restraints
 O1, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim O3 \\sim C41 \\sim C42: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.08
S6 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.08
C17 \\sim C18 \\sim C19 \\sim C20: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.08
C9 \\sim C10 \\sim C11 \\sim C12: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.08
F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A \\sim O1 \\sim O2 \\sim C43
\\sim C44: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
Ag1 \\sim Ag1 \\sim Ag1A \\sim Ag2 \\sim Ag2 \\sim Ag2A \\sim Ag3 \\sim Ag3
\\sim Ag3A \\sim Ag4 \\sim Ag5 \\sim Ag6 \\sim Ag7 \\sim Ag8 \\sim Ag9 \\sim
Ag10 \\sim Ag11 \\sim Ag13 \\sim Ag14 \\sim Ag15 \\sim Ag16 \\sim Ag19: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C48A: within 1.7A with sigma of 0.001
and sigma for terminal atoms of 0.08
C29 \\sim C30 \\sim C31 \\sim C32: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.08
C21 \\sim C22 \\sim C23 \\sim C24: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.08
C53 \\sim C53A \\sim C54 \\sim C55 \\sim C56: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.08
S14 \\sim S14A \\sim C57 \\sim C57A \\sim C58 \\sim C58A \\sim C59 \\sim C59A
\\sim C60 \\sim C60A: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.08
S2 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C52A: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.08
6. Others
 Fixed Sof: Ag1(0.4) Ag1A(0.4) Ag1B(0.2) Ag2(0.5) Ag2A(0.5) Ag3(0.5) Ag3A(0.5)
 S12(0.5) S14(0.5) S14A(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F4A(0.5) F5(0.5)
 F5A(0.5) F6(0.5) F6A(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5)
 H18(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 H47A(0.5) H47B(0.5) H47C(0.5) H47D(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5)
 C48A(0.5) H48D(0.5) H48E(0.5) H48F(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5)
 C52A(0.5) H52D(0.5) H52E(0.5) H52F(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5)
 C53A(0.5) H53D(0.5) H53E(0.5) H53F(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C57(0.5)
 H57A(0.5) H57B(0.5) H57C(0.5) C57A(0.5) H57D(0.5) H57E(0.5) H57F(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) C58A(0.5) H58C(0.5) H58D(0.5) C59(0.5) H59(0.5) C59A(0.5)
 H59A(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C60A(0.5) H60D(0.5) H60E(0.5)
 H60F(0.5)
7.a Riding coordinates:
 C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C18(H18), C19(H19A,H19B), C51(H51A,
 H51B), C57A(H57D,H57E,H57F)
7.b Ternary CH refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C14(H14), C22(H22), C26(H26), C30(H30), C35(H35),
 C39(H39), C46(H46), C55(H55), C59(H59), C59A(H59A)
7.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C11(H11A,H11B), C15(H15A,H15B), C23(H23A,H23B),
 C27(H27A,H27B), C31(H31A,H31B), C34(H34A,H34B), C38(H38A,H38B), C47(H47A,H47B),
  C47(H47C,H47D), C58(H58A,H58B), C58A(H58C,H58D)
7.d Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C40(H40A,
 H40B,H40C), C48A(H48D,H48E,H48F), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C),
 C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C60(H60A,H60B,H60C), C60A(H60D,H60E,H60F)
7.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'