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_4515171
_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            'C55 H58 Ag3 F7 N14 O12 S8'
_chemical_formula_weight         1820.24
_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'
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_cell_angle_alpha                75.874(3)
_cell_angle_beta                 88.149(3)
_cell_angle_gamma                70.570(3)
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_cell_length_a                   12.7235(4)
_cell_length_b                   16.2023(6)
_cell_length_c                   17.4567(7)
_cell_measurement_reflns_used    10462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.6130
_cell_measurement_theta_min      3.6550
_cell_volume                     3286.4(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_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 0.999
_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  0.0321
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24720
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.400
_diffrn_reflns_theta_min         3.447
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0648P)^2^+20.3608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10974
_reflns_number_total             12799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b01344_si_002.cif
_cod_data_source_block           1_sq
_cod_database_code               4515171
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              89908
_shelx_hkl_checksum              13438
_shelx_fab_checksum              8684