Polymerization Studies of Diiodohexatriyne and Diiodooctatetrayne Cocrystals
Freitag, Matthew; DeCicco, Racquel C.; Black, Allison; Ang, Xiuzhu; Young, Christopher N.; Resch, Daniel; Halada, Gary P.; Phillips, Brian L.; Goroff, Nancy S.; Macromolecules 52 (2019) 8563–; doi:10.1021/acs.macromol.9b00960

data_1552747
_publ_section_title
;
 Polymerization Studies of Diiodohexatriyne and Diiodooctatetrayne
 Cocrystals
;
_journal_issue                   22
_journal_name_full               Macromolecules
_journal_page_first              8563
_journal_paper_doi               10.1021/acs.macromol.9b00960
_journal_volume                  52
_journal_year                    2019
_chemical_formula_moiety         'C16 H26 N4 O2, 2(C8 I2), 2(C2 H3 N)'
_chemical_formula_sum            'C36 H32 I4 N6 O2'
_chemical_formula_weight         1088.27
_chemical_melting_point          368
_chemical_name_common            C8I2nitrilecocrystal
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.445(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   5.144(5)
_cell_length_b                   14.442(5)
_cell_length_c                   26.480(5)
_cell_measurement_reflns_used    8634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.7693
_cell_measurement_theta_min      3.2076
_cell_volume                     1965(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11249
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         3.214
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  .545
_exptl_absorpt_correction_T_min  .224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0198P)^2^+0.4688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4295
_reflns_number_total             4725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma9b00960_si_004.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1552745--1552747.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1552747
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50578
_shelx_hkl_checksum              15886