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_7205998
_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         'C9 H8 Cl3 O9 Rb1'
_chemical_formula_sum            'C9 H8 Cl3 O9 Rb'
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_audit_creation_date             2009-10-23T16:01:35-00:00
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_cell_angle_beta                 98.035(3)
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_cell_formula_units_Z            2
_cell_length_a                   9.2357(4)
_cell_length_b                   9.2416(4)
_cell_length_c                   9.8443(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     725.87(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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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.989
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_diffrn_measurement_device_type  'Oxford Xcalibur Nova'
_diffrn_measurement_method
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CCD detector
;
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7401
_diffrn_reflns_theta_full        76.18
_diffrn_reflns_theta_max         76.18
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_exptl_absorpt_coefficient_mu    10.214
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.49535
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
(compiled Oct 31 2007,17:16:07)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.711
_refine_diff_density_min         -0.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+0.3982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                2820
_reflns_number_total             3006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05161j.txt
_cod_data_source_block           urea-ca-3
_cod_original_cell_volume        725.87(5)
_cod_database_code               7205998