Single-Stranded Molecular Helical Assembly from a Self-Complementary Squaramide Compound
Portell, Anna; Prohens, Rafel; Crystal Growth & Design 14 (2014) 397–; doi:10.1021/cg401639g

data_4509925
_publ_section_title
;
 Single-Stranded Molecular Helical Assembly from a Self-Complementary
 Squaramide Compound
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              397
_journal_paper_doi               10.1021/cg401639g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C16 H21 N3 O3'
_chemical_formula_structural     'C16 H21 N3 O3'
_chemical_formula_sum            'C16 H21 N3 O3'
_chemical_formula_weight         303.0
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.821(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2164(8)
_cell_length_b                   6.07487(12)
_cell_length_c                   25.9781(17)
_cell_measurement_temperature    293
_cell_volume                     1572.09(19)
_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    0.734
_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        69.9990
_pd_proc_2theta_range_min        2.0220
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.7570
_pd_proc_ls_prof_wR_expected     2.2777
_pd_proc_ls_prof_wR_factor       5.4564
_pd_proc_wavelength              1.540600
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.41
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1765
_refine_ls_number_restraints     120
_refine_ls_R_I_factor            7.0180
_cod_data_source_file            cg401639g_si_001.cif
_cod_data_source_block           SQ16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4509925
_pd_proc_ls_prof_cr_factor       18.5905
_pd_proc_ls_prof_cwr_factor      17.4967
_pd_proc_ls_prof_cwr_expected    7.3039
_pd_proc_ls_prof_chi2            5.7385
_pd_proc_ls_prof_echi2           5.8021