Drastic rearrangement of self-assembled hydrogen-bonded tapes in a molecular crystal.
Donoshita, Masaki; Hayashi, Mikihiro; Ikeda, Ryuichi; Yoshida, Yukihiro; Morikawa, Shota; Sugimoto, Kunihisa; Kitagawa, Hiroshi; Chemical communications (Cambridge, England) 54 (2018) 8571–8574; doi:10.1039/c8cc04376k

data_7121876
_publ_section_title
;
 Drastic rearrangement of self-assembled hydrogen-bonded tapes in a
 molecular crystal.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8571
_journal_page_last               8574
_journal_paper_doi               10.1039/c8cc04376k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C14 H16 Cl2 N2 O6'
_chemical_formula_sum            'C14 H16 Cl2 N2 O6'
_chemical_formula_weight         379.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1zq41w
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                72.926(6)
_cell_angle_beta                 89.449(6)
_cell_angle_gamma                71.157(6)
_cell_formula_units_Z            1
_cell_length_a                   4.987(3)
_cell_length_b                   7.592(4)
_cell_length_c                   11.718(6)
_cell_measurement_reflns_used    1685
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      1.80
_cell_volume                     399.6(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 14.706
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.703010
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5228
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.948
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_min         1.806
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             196.00
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_number_reflns         1821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1000
_reflns_number_total             1821
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8cc04376k5.cif
_cod_data_source_block           HighB
_cod_depositor_comments
'Adding full bibliography for 7121875--7121878.cif.'
_cod_database_code               7121876
_shelxl_version_number           2014-3
_shelx_res_checksum              12989