Anion-Driven Conformational Polymorphism in Homochiral Helical Coordination Polymers
Guozan Yuan; Chengfeng Zhu; Yan Liu; Weimin Xuan; Yong Cui; Journal of the American Chemical Society 131 (2009) 10452–10460; doi:10.1021/ja901154p

data_4104745
_publ_contact_author             'Yong Cui'
_publ_contact_author_email       yongcui@sjtu.edu.cn
_publ_contact_author_fax         +86-21-54741297
_publ_contact_author_phone       +86-21-54747687
_publ_section_title
;
 Anion-Driven Conformational Polymorphism in Homochiral Helical
 Coordination Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10452
_journal_page_last               10460
_journal_paper_doi               10.1021/ja901154p
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C93 H124 Ag3 N9 O26'
_chemical_formula_sum            'C93 H124 Ag3 N9 O26'
_chemical_formula_weight         2107.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.7749(3)
_cell_length_b                   28.7749(3)
_cell_length_c                   24.4911(6)
_cell_measurement_temperature    123(2)
_cell_volume                     20278.5(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44201
_diffrn_reflns_theta_full        50.44
_diffrn_reflns_theta_max         50.44
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    5.227
_exptl_absorpt_correction_T_max  0.4885
_exptl_absorpt_correction_T_min  0.3926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             8752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         10547
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+81.4878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                10073
_reflns_number_total             10547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901154p_si_002_1.cif
_cod_data_source_block           1_[AgL(NO3)]
_cod_original_sg_symbol_Hall     ' P 4abw 2nw '
_cod_database_code               4104745