Crystal-to-crystal structural transformation of hydrogen-bonding molecular crystals of (imidazolium)(3-hydroxy-2-quinoxalinecarboxylate) through H2O adsorption–desorption
Yoshii, Y.; Sakai, K.; Hoshino, N.; Takeda, T.; Noro, S.; Nakamura, T.; Akutagawa, T.; CrystEngComm 17 (2015) 5962–; doi:10.1039/C4CE02519A

data_7220902
_publ_section_title
;
 Crystal-to-crystal structural transformation of hydrogen-bonding
 molecular crystals of (imidazolium)(3-hydroxy-2-quinoxalinecarboxylate)
 through H2O adsorption--desorption
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5962
_journal_paper_doi               10.1039/C4CE02519A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C12 H10 N4 O3'
_chemical_formula_sum            'C12 H10 N4 O3'
_chemical_formula_weight         258.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-02-27 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.369(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.45290(10)
_cell_length_b                   16.1050(2)
_cell_length_c                   7.25488(10)
_cell_measurement_reflns_used    10580
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      4.58
_cell_volume                     1129.41(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12584
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.210
_diffrn_reflns_theta_max         68.210
_diffrn_reflns_theta_min         4.574
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             536.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.2915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                1747
_reflns_number_total             2069
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ce02519a2.cif
_cod_data_source_block           hq-im0925_-100
_cod_depositor_comments
'Adding full bibliography for 7220902--7220903.cif.'
_cod_original_cell_volume        1129.42(2)
_cod_database_code               7220902