Poly(diiododiacetylene): Preparation, Isolation, and Full Characterization of a Very Simple Poly(diacetylene)
Liang Luo; Christopher Wilhelm; Aiwu Sun; Clare P. Grey; Joseph W. Lauher; Nancy S. Goroff; Journal of the American Chemical Society 130 (2008) 7702–7709; doi:10.1021/ja8011403

data_4107897
_publ_section_title
;
 Poly(diiododiacetylene): Preparation, Isolation, and Full
 Characterization of a Very Simple Poly(diacetylene)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7702
_journal_page_last               7709
_journal_paper_doi               10.1021/ja8011403
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C20 H18 I4 N4 O2'
_chemical_formula_weight         853.98
_chemical_name_systematic
; 
 ? 
;
_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                92.121(11)
_cell_angle_beta                 96.382(14)
_cell_angle_gamma                97.568(12)
_cell_formula_units_Z            1
_cell_length_a                   4.980(4)
_cell_length_b                   8.509(6)
_cell_length_c                   16.242(12)
_cell_measurement_temperature    273(2)
_cell_volume                     677.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1480
_diffrn_reflns_av_sigmaI/netI    0.7525
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4098
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    4.624
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_F_000             394
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.645
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.645
_refine_ls_R_factor_all          0.3385
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                561
_reflns_number_total             2903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8011403-file005.cif
_cod_data_source_block           monomer
_cod_original_cell_volume        677.0(8)
_cod_database_code               4107897