Pressure induced topochemical polymerization of diiodobutadiyne: a single-crystal-to-single-crystal transformation
Jin, Hongjian; Plonka, Anna M.; Parise, John B.; Goroff, Nancy S.; CrystEngComm 15 (2013) 3106–; doi:10.1039/c3ce26851a

data_7209645
_publ_section_title
;
 Pressure induced topochemical polymerization of diiodobutadiyne: a
 single-crystal-to-single-crystal transformation
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3106
_journal_paper_doi               10.1039/c3ce26851a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H14 I2 N4 O2'
_chemical_formula_weight         572.13
_chemical_name_common            'PIDA cocrystal with oxalamide host'
_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_date             11/12/2012
_audit_creation_method
'from SHELXL97 CIF and IUCr SHELXL97-template'
_cell_angle_alpha                100.542(5)
_cell_angle_beta                 82.986(5)
_cell_angle_gamma                97.144(5)
_cell_formula_units_Z            1
_cell_length_a                   4.9330(3)
_cell_length_b                   8.4214(5)
_cell_length_c                   12.3642(8)
_cell_measurement_temperature    100(2)
_cell_volume                     498.45(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0474
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13901
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  0.7420
_exptl_absorpt_correction_T_min  0.2998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPRO
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2038
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0673
_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^)+(0.1060P)^2^+1.5117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                1220
_reflns_number_total             2038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26851a.txt
_cod_data_source_block           1
_cod_database_code               7209645