Commensurate Urea Inclusion Crystals with the Guest (E,E)-1,4-Diiodo-1,3-Butadiene
Lashua, Amanda F.; Smith, Tiffany M.; Hu, Hegui; Wei, Lihui; Allis, Damian G.; Sponsler, Michael B.; Hudson, Bruce S.; Crystal Growth & Design 13 (2013) 3852–; doi:10.1021/cg400980b

data_4508290
_publ_section_title
;
 Commensurate Urea Inclusion Crystals with the Guest
 (E,E)-1,4-Diiodo-1,3-Butadiene
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3852
_journal_paper_doi               10.1021/cg400980b
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C2 H2 I, 3(C H4 N2 O)'
_chemical_formula_sum            'C5 H14 I N6 O3'
_chemical_formula_weight         333.12
_chemical_name_common            'DIBD UIC 90K'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.556(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1332(15)
_cell_length_b                   10.967(2)
_cell_length_c                   13.866(3)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.37
_cell_volume                     1236.7(4)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2330
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.733
_diffrn_reflns_theta_min         2.368
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_correction_T_min  0.4873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.132
_refine_diff_density_max         2.471
_refine_diff_density_min         -2.130
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0088P)^2^+30.4357P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2259
_reflns_number_total             2330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg400980b_si_003.cif
_cod_data_source_block           p21n
_cod_original_cell_volume        1236.8(4)
_cod_database_code               4508290
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.726
_shelxl_version_number           2013-2
_shelx_res_checksum              21629
_shelx_hkl_checksum              12299