Double-Helical Ag-S Rod-Based Porous Coordination Polymers with Double Activation: σ-Active and π-Active Functions.
Wang, Xin; Chang, Zhiduo; Jing, Xu; He, Cheng; Duan, Chunying; ACS omega 4 (2019) 10828–10833; doi:10.1021/acsomega.9b00742

data_4515146
_publ_section_title
;
 Double-Helical Ag-S Rod-Based Porous Coordination Polymers with Double
 Activation: \s-Active and \p-Active Functions.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              10828
_journal_page_last               10833
_journal_paper_doi               10.1021/acsomega.9b00742
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C18.98 H15.23 Ag F3 N6 O2 S2'
_chemical_formula_weight         588.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-13 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.0663(5)
_cell_length_b                   29.9873(18)
_cell_length_c                   40.915(3)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.3976
_cell_measurement_theta_min      2.4104
_cell_volume                     9896.8(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            34425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.410
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             7708
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0989
_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^)+(0.1206P)^2^+129.5872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3958
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b00742_si_003.cif
_cod_data_source_block           q1
_cod_original_cell_volume        9896.7(10)
_cod_database_code               4515146
_shelx_shelxl_version_number     2016/6
_publcif_funding_html
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;