Face-to-face π-stacking in the multicomponent crystals of chloranilic acid, alkali hydrogenchloranilates, and water
Molčanov, Krešimir; Sabljić, Igor; Kojić-Prodić, Biserka; CrystEngComm 13 (2011) 4211–; doi:10.1039/c1ce05161j

data_7205996
_publ_section_title
;
 Face-to-face \p-stacking in the multicomponent crystals of chloranilic
 acid, alkali hydrogenchloranilates, and water
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4211
_journal_paper_doi               10.1039/c1ce05161j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C6 Br2 Cs1 O4'
_chemical_formula_sum            'C9 H8 Cl3 Cs O9'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_beta                 97.838(3)
_cell_angle_gamma                118.980(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3773(4)
_cell_length_b                   9.3823(4)
_cell_length_c                   9.9299(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     749.85(6)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.986
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_diffrn_measurement_method
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CCD detector
;
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_theta_max         76.37
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_exptl_absorpt_coefficient_mu    24.61
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.39269
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_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3097
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.3252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             3097
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_cod_data_source_file            c1ce05161j.txt
_cod_data_source_block           urea-ca-4
_cod_original_cell_volume        749.85(5)
_cod_database_code               7205996