3,5-Lutidinium‒2-chloro-4-nitrobenzoate‒2-chloro-4-nitrobenzoic acid (1/1/1)
Hiroyuki Ishida; Bilkish Rahman; Setsuo Kashino; Acta Crystallographica Section E 60 (2004) o1661–o1663; doi:10.1107/S1600536804021075

data_2204405
_publ_section_title
;
 3,5-Lutidinium--2-chloro-4-nitrobenzoate--2-chloro-4-nitrobenzoic acid
 (1/1/1)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1661
_journal_page_last               o1663
_journal_paper_doi               10.1107/S1600536804021075
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C7 H10 N +, C7 H3 Cl N O4 -, C7 H4 Cl N O4'
_chemical_formula_moiety         'C7 H10 N +, C7 H3 Cl N O4 -, C7 H4 Cl N O4'
_chemical_formula_sum            'C21 H17 Cl2 N3 O8'
_chemical_formula_weight         510.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.30(2)
_cell_angle_beta                 70.12(3)
_cell_angle_gamma                80.030(19)
_cell_formula_units_Z            2
_cell_length_a                   9.517(3)
_cell_length_b                   9.9163(19)
_cell_length_c                   13.194(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.1
_cell_volume                     1127.5(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1990)
;
_computing_data_reduction        'TEXSAN for Windows (MSC, 1997-1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5486
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.158
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.071P)^2^+0.0055P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.135
_refine_ls_wR_factor_ref         0.167
_reflns_number_gt                2574
_reflns_number_total             5184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6274.cif
_cod_data_source_block           I
_cod_database_code               2204405