Polymorphism in secondary squaramides: on the importance of π-interactions involving the four membered ring
Prohens, Rafel; Portell, Anna; Vallcorba, Oriol; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio; CrystEngComm 20 (2018) 237–; doi:10.1039/C7CE01945A

data_7229636
_publ_section_title
;
 Polymorphism in secondary squaramides: on the importance of
 \p-interactions involving the four membered ring
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              237
_journal_paper_doi               10.1039/C7CE01945A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C12 H22 N4 O2'
_chemical_formula_sum            'C12 H22 N4 O2'
_chemical_formula_weight         254.34
_chemical_name_systematic
;
bis([1,2,3]triazolo)[1,5-a:5',1'-k][1,10]phenanthroline 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2017-11-07 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.974(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   29.6240(17)
_cell_length_b                   6.0611(2)
_cell_length_c                   8.6488(3)
_cell_measurement_temperature    333
_cell_volume                     1519.14(12)
_computing_data_reduction        'DAJUST (Vallcorba et al., 2012)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'RIBOLS (Rius, 2012)'
_computing_structure_solution    'TALP (Vallcorba et al., 2012)'
_diffrn_ambient_temperature      333
_diffrn_detector                 X'Celerator
_diffrn_measurement_device_type  'Panalytical X'pert Powder'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_exptl_absorpt_coefficient_mu    0.630
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             552.0
_pd_meas_2theta_range_inc        0.01300
_pd_meas_2theta_range_max        69.98206
_pd_meas_2theta_range_min        2.03100
_pd_meas_number_of_points        5227
_pd_meas_scan_method             continuous
_pd_proc_2theta_range_inc        0.01300
_pd_proc_2theta_range_max        69.98206
_pd_proc_2theta_range_min        4.01300
_pd_proc_ls_background_function
'Smoothing procedure. Br\~A1/4ckner, S. (2000). J. Appl. Cryst., 33, 977-979'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_wR_factor       0.102
_pd_proc_number_of_points        5075
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_refine_diff_density_max         0.012
_refine_diff_density_min         -0.016
_refine_ls_goodness_of_fit_all   10.589
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         662
_refine_ls_number_restraints     28
_refine_ls_R_I_factor            0.039
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.049
_refine_ls_weighting_details     1/Yobs
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c7ce01945a2.cif
_cod_data_source_block           squaramide_1c
_cod_depositor_comments
'Adding full bibliography for 7229635--7229638.cif.'
_cod_database_code               7229636