Self-recognition in a flexible bis(pyrrole) Schiff base derivative: formation of a one-dimensional hydrogen-bonded polymer
Munro, Orde Q.; Camp, Greville L.; Acta Crystallographica Section C 59 (2003) o672–o675; doi:10.1107/S0108270103023230

data_2013581
_publ_section_title
;
 Self-recognition in a flexible bis(pyrrole) Schiff base derivative:
 formation of a one-dimensional hydrogen-bonded polymer
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o672
_journal_page_last               o675
_journal_paper_doi               10.1107/S0108270103023230
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C13 H16 N4'
_chemical_formula_moiety         'C13 H16 N4'
_chemical_formula_sum            'C13 H16 N4'
_chemical_formula_weight         228.3
_chemical_name_systematic
;
N,N'-bis(pyrrol-2-ylmethylene)propane-1,2-diamine
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.469(3)
_cell_length_b                   20.644(4)
_cell_length_c                   7.997(4)
_cell_measurement_reflns_used    826
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     2553.8(15)
_computing_cell_refinement       CrysAlisCCD
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, Year?)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, Year?)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 CCD area-detector'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            23402
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.6559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.123
_reflns_number_gt                3367
_reflns_number_total             4144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1708.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2554.0(14)
_cod_database_code               2013581