Pressure-Induced Polymerization of Diiodobutadiyne in Assembled Cocrystals
Christopher Wilhelm; Stephen A. Boyd; Samrat Chawda; Frank W. Fowler; Nancy S. Goroff; Gary P. Halada; Clare P. Grey; Joseph W. Lauher; Liang Luo; C. David Martin; John B. Parise; Cathy Tarabrella; Jeffrey A. Webb; Journal of the American Chemical Society 130 (2008) 4415–4420; doi:10.1021/ja0782910

data_4107615
_publ_section_title
;
 Pressure-Induced Polymerization of Diiodobutadiyne in Assembled
 Cocrystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4415
_journal_page_last               4420
_journal_paper_doi               10.1021/ja0782910
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C14 H14 N4 O2, C4 I2'
_chemical_formula_sum            'C18 H14 I2 N4 O2'
_chemical_formula_weight         572.13
_chemical_name_common            Compound_1_4_Pressed_to_3GPa
_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                74.067(9)
_cell_angle_beta                 89.448(11)
_cell_angle_gamma                75.687(8)
_cell_formula_units_Z            1
_cell_length_a                   5.025(3)
_cell_length_b                   7.676(4)
_cell_length_c                   13.931(8)
_cell_measurement_temperature    298(2)
_cell_volume                     499.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2137
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      1.9
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                904
_reflns_number_total             1445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0782910-file004.cif
_cod_data_source_block           Compound_1_4_pressed_to_3GPa
_cod_database_code               4107615