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_7121875
_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.cc1zq3zs
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                73.270(5)
_cell_angle_beta                 89.528(6)
_cell_angle_gamma                69.737(5)
_cell_formula_units_Z            1
_cell_length_a                   4.9143(16)
_cell_length_b                   7.458(2)
_cell_length_c                   11.698(4)
_cell_measurement_reflns_used    2502
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      1.80
_cell_volume                     383.2(2)
_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      100
_diffrn_detector_area_resol_mean 14.706
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4220
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.948
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         1.807
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             196.00
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
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_refine_ls_number_reflns         1393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1155
_reflns_number_total             1393
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8cc04376k5.cif
_cod_data_source_block           HighB_100K
_cod_depositor_comments
'Adding full bibliography for 7121875--7121878.cif.'
_cod_database_code               7121875
_shelxl_version_number           2014-3
_shelx_res_checksum              14485