Conformation-Driven Self-Assembly: From a 1D Metal-Organic Polymer to an Infinite Double Nanotube.
Xue, Hui; Cao, Junze; Zhao, Liang; Hao, Haigang; Hong, Maochun; ACS omega 4 (2019) 10755–10760; doi:10.1021/acsomega.9b01344

data_4515170
_publ_section_title
;
 Conformation-Driven Self-Assembly: From a 1D Metal-Organic Polymer to an
 Infinite Double Nanotube.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              10755
_journal_page_last               10760
_journal_paper_doi               10.1021/acsomega.9b01344
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C23 H19 Ag1.5 Cl3 F3 N6 O3 S4'
_chemical_formula_weight         880.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                86.374(3)
_cell_angle_beta                 84.081(3)
_cell_angle_gamma                83.451(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9673(2)
_cell_length_b                   14.7355(6)
_cell_length_c                   15.1832(6)
_cell_measurement_reflns_used    6927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.0260
_cell_measurement_theta_min      4.0790
_cell_volume                     1979.86(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.197
_diffrn_reflns_theta_min         4.100
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0511P)^2^+9.5432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6592
_reflns_number_total             7691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b01344_si_001.cif
_cod_data_source_block           tpst-ag_sq
_cod_original_formula_sum        'C23 H19 Ag1.50 Cl3 F3 N6 O3 S4'
_cod_database_code               4515170
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              15001
_shelx_hkl_checksum              96161
_shelx_fab_checksum              90415