Two-dimensional networks in 2-methylanilinium picrate and 2,5-dichloroanilinium picrate
Meng, Gao-Xiang; Yang, He-Lin; Cheng, Cui-Xia; Huang, Xin-Tang; Acta Crystallographica Section C 66 (2010) o337–o340; doi:10.1107/S0108270110020846

data_2017708
_publ_section_title
;
 Two-dimensional networks in 2-methylanilinium picrate and
 2,5-dichloroanilinium picrate
;
_journal_coeditor_code           GD3342
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o337
_journal_page_last               o340
_journal_paper_doi               10.1107/S0108270110020846
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H6 Cl2 N + , C6 H2 N3 O7 -'
_chemical_formula_moiety         'C6 H6 Cl2 N + , C6 H2 N3 O7 -'
_chemical_formula_sum            'C12 H8 Cl2 N4 O7'
_chemical_formula_weight         391.12
_chemical_name_systematic
;
2,5-dichloroanilinium picrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.606(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3288(18)
_cell_length_b                   23.372(10)
_cell_length_c                   15.292(6)
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.24
_cell_volume                     1542.1(11)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3948
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.260
_refine_ls_abs_structure_details 'Flack (1983), with 1131 Bijvoet pairs'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2666
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                2362
_reflns_number_total             2666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3342.cif
_cod_data_source_block           II
_cod_original_cell_volume        1542.2(11)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2017708
_cod_database_fobs_code          2017708