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_7229635
_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, C6 H6 O2'
_chemical_formula_structural     'C12 H22 N4 O2, C6 H6 O2'
_chemical_formula_sum            'C18 H28 N4 O4'
_chemical_formula_weight         364
_chemical_name_common            'C12 H22 N4 O2, C6 H6 O2'
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_audit_block_doi                 10.5517/cc139rx2
_audit_update_record
;
2014-09-01 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   25.43120(12)
_cell_length_b                   25.43120(12)
_cell_length_c                   6.06772(3)
_cell_measurement_temperature    293
_cell_volume                     3924.27(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD'
_diffrn_radiation_monochromator  'elliptic x-ray mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.723
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013002
_pd_meas_2theta_range_max        69.98400
_pd_meas_2theta_range_min        2.00700
_pd_meas_number_of_points        5230
_pd_proc_2theta_range_inc        0.013002
_pd_proc_2theta_range_max        70.0065
_pd_proc_2theta_range_min        2.0295
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.8898
_pd_proc_ls_prof_wR_expected     1.3011
_pd_proc_ls_prof_wR_factor       4.0147
_pd_proc_wavelength              1.541840
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   9.52
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     146
_refine_ls_R_I_factor            2.7267
_cod_data_source_file            c7ce01945a2.cif
_cod_data_source_block           SQ7+resorcinol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229635--7229638.cif.
;
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7229635
_pd_proc_ls_prof_cr_factor       8.4285
_pd_proc_ls_prof_cwr_factor      8.5302
_pd_proc_ls_prof_cwr_expected    2.7645
_pd_proc_ls_prof_chi2            9.5212
_pd_proc_ls_prof_echi2           9.5608