The construction of supramolecular polymers through anion bridging: from frustrated hydrogen-bonding networks to well-ordered linear arrays
Zhan, Tian-Guang; Zhou, Tian-You; Qi, Qiao-Yan; Wu, Jian; Li, Guang-Yu; Zhao, Xin; Polym. Chem. 6 (2015) 7586–; doi:10.1039/C5PY01284H

data_1532146
_publ_section_title
;
 The construction of supramolecular polymers through anion bridging: from
 frustrated hydrogen-bonding networks to well-ordered linear arrays
;
_journal_issue                   43
_journal_name_full               'Polym. Chem.'
_journal_page_first              7586
_journal_paper_doi               10.1039/C5PY01284H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         C24H12N6O6
_chemical_formula_sum            'C24 H12 N6 O6'
_chemical_formula_weight         480.40
_chemical_name_systematic        a10315c
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14j0b0
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-06 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.235(2)
_cell_length_b                   41.244(13)
_cell_length_c                   21.816(7)
_cell_measurement_reflns_used    741
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.707
_cell_measurement_theta_min      2.858
_cell_volume                     6510(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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_R_equivalents  0.1388
_diffrn_reflns_av_sigmaI/netI    0.1906
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25344
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.9891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
; 
The disordered solvent molecules cannot be modeled and were treated 
by SQUEEZE,PLATON.
There are total 439e per unit cell were accumulated which corresponds 
to 55e per formula(C24H12N6O6). The 55e might come from 
water molecules and were not included in the formula.
;
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.665
_refine_ls_R_factor_all          0.1998
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                1499
_reflns_number_total             5744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5py01284h2.cif
_cod_data_source_block           a10315c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1532146.cif.
;
_cod_original_cell_volume        6510(4)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1532146