Cyclohexylammonium picrate
Chellamuthu Muthamizhchelvan; Kolandaivelu Saminathan; Krishnan SethuSankar; Kandasamy Sivakumar; Acta Crystallographica Section E 61 (2005) o3605–o3607; doi:10.1107/S1600536805031375

data_2207247
_publ_section_title
;
 Cyclohexylammonium picrate
;
_journal_coeditor_code           HG6239
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3605
_journal_page_last               o3607
_journal_paper_doi               10.1107/S1600536805031375
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H14 N +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C6 H14 N +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C12 H16 N4 O7'
_chemical_formula_weight         328.29
_chemical_name_common            'Cyclohexylaminium vicrate'
_chemical_name_systematic
;
Cyclohexylammonium picrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.484(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5430(10)
_cell_length_b                   8.7177(10)
_cell_length_c                   18.6177(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      8
_cell_volume                     2991.1(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2686
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0624
_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/[\s^2^(Fo^2^)+(0.0687P)^2^+6.4872P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                1489
_reflns_number_total             2619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6239.cif
_cod_data_source_block           I
_cod_original_cell_volume        2991.1(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207247
_cod_database_fobs_code          2207247