Anion-Anion Assembly: A New Class of Anionic Supramolecular Polymer Containing 3,4-Dichloro-2,5-diamido-substituted Pyrrole Anion Dimers
Philip A. Gale; Korakot Navakhun; Salvatore Camiolo; Mark E. Light; Michael B. Hursthouse; Journal of the American Chemical Society 124 (2002) 11228–11229; doi:10.1021/ja027118v

data_4115168
_publ_section_title
;
 Anion-Anion Assembly: A New Class of Anionic Supramolecular Polymer
 Containing 3,4-Dichloro-2,5-diamido-substituted Pyrrole Anion Dimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11228
_journal_page_last               11229
_journal_paper_doi               10.1021/ja027118v
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C124 H180 Cl8 N16 O8'
_chemical_formula_weight         2306.44
_chemical_name_systematic
; 
Phil Gale
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.036(5)
_cell_angle_beta                 76.520(5)
_cell_angle_gamma                73.183(5)
_cell_formula_units_Z            2
_cell_length_a                   16.472(5)
_cell_length_b                   18.028(5)
_cell_length_c                   24.398(5)
_cell_measurement_temperature    120(2)
_cell_volume                     6408(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31321
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9769
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1421
_refine_ls_number_reflns         17550
_refine_ls_number_restraints     948
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.1107
_refine_ls_shift/su_max          1.754
_refine_ls_shift/su_mean         0.088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2954
_refine_ls_wR_factor_ref         0.3389
_reflns_number_gt                7886
_reflns_number_total             17550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027118v_s1.cif
_cod_data_source_block           s92
_cod_database_code               4115168