A polar/πmodel of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate
Molčanov, Krešimir; Stare, Jernej; Kojić-Prodić, Biserka; Lecomte, Claude; Dahaoui, Slimane; Jelsch, Christian; Wenger, Emmanuel; Šantić, Ana; Zarychta, Bartosz; CrystEngComm 17 (2015) 8645–; doi:10.1039/C5CE01037C

data_7222450
_publ_section_title
;
 A polar/\pmodel of interactions explains face-to-face stacked quinoid
 rings: a case study of the crystal of potassium hydrogen chloranilate
 dihydrate
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              8645
_journal_paper_doi               10.1039/C5CE01037C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C6 H5 Cl2 K O6'
_chemical_formula_sum            'C6 H5 Cl2 K O6'
_chemical_formula_weight         283.096
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_audit_update_record
;
2015-05-26 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 99.09(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.986(9)
_cell_length_b                   15.210(16)
_cell_length_c                   6.350(6)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.86
_cell_measurement_theta_min      4.92
_cell_volume                     952.4(16)
_computing_cell_refinement
'APEX2, SADABS and SAINT (Bruker AXS Inc., Madison, Wisconsin, USA.)'
_computing_data_collection
'APEX2, SADABS and SAINT (Bruker AXS Inc., Madison, Wisconsin, USA.)'
_computing_data_reduction
'APEX2, SADABS and SAINT (Bruker AXS Inc., Madison, Wisconsin, USA.)'
_computing_molecular_graphics    'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_publication_material  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    SHELXL-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w 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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.06870
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            179543
_diffrn_reflns_theta_full        32.61
_diffrn_reflns_theta_max         46.36
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.97206
_exptl_absorpt_correction_T_min  0.72542
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.559
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0130
_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/[0.13*\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0262
_refine_ls_wR_factor_ref         0.0272
_reflns_number_gt                5688
_reflns_number_total             7923
_reflns_threshold_expression     >2.0sigma(I)
_iucr_refine_instructions_details ' '
_cod_data_source_file            c5ce01037c2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7222450.cif.'
_cod_original_cell_volume        952.(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7222450