A stable 1D helical silver coordination polymer with red emission
Li, Yuan; Lu, Shu-Han; Zhao, Rui-dun; Lu, Zhi-Xiang; Liu, Xiao-Lan; Qin, Yu; Yang, Shao-Xiong; Zheng, Li-Yan; Cao, Qiu-e; Polymer Chemistry 10 (2019) 2653–; doi:10.1039/C9PY00362B

data_1550966
_publ_section_title
;
 A stable 1D helical silver coordination polymer with red emission
;
_journal_issue                   21
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2653
_journal_paper_doi               10.1039/C9PY00362B
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'C25 H42 Ag5 F3 N2 O2 S4'
_chemical_formula_sum            'C25 H42 Ag5 F3 N2 O2 S4'
_chemical_formula_weight         1127.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2018-08-02 deposited with the CCDC.    2019-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.123(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2226(4)
_cell_length_b                   24.7501(8)
_cell_length_c                   12.0798(4)
_cell_measurement_reflns_used    6660
_cell_measurement_temperature    235
_cell_measurement_theta_max      62.364
_cell_measurement_theta_min      4.147
_cell_volume                     3572.8(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      235.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20781
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        62.427
_diffrn_reflns_theta_max         62.427
_diffrn_reflns_theta_min         4.147
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.138
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.4125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1321 before and 0.0660 after correction. The Ratio of minimum to maximum transmission is 0.5484. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.584
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0402P)^2^+39.4972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4037
_reflns_number_total             5569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9py00362b2.cif
_cod_data_source_block           zz
_cod_depositor_comments          'Adding full bibliography for 1550966.cif.'
_cod_database_code               1550966
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.378
_shelx_estimated_absorpt_t_min   0.098
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), N2(H2), C6(H6), C3(H3), C5(H5), C4(H4)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C), C10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C20(H20A,
 H20B,H20C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'