4-Chloro-2-methylanilinium dihydrogenphosphate
Fábry, Jan; Krupková, Radmila; Studnička, Václav; Acta Crystallographica Section E 58 (2002) o105–o107; doi:10.1107/S1600536801021808

data_2200924
_publ_section_title
;
 4-Chloro-2-methylanilinium dihydrogenphosphate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o105
_journal_page_last               o107
_journal_paper_doi               10.1107/S1600536801021808
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C7 H9 Cl1 N1 1+, H2 P O4 1-'
_chemical_formula_moiety         'C7 H9 Cl1 N1 1+, H2 P O4 1-'
_chemical_formula_structural     'C7 H9 Cl1 N1 1+, H2 P O4 1-'
_chemical_formula_sum            'C7 H11 Cl N O4 P'
_chemical_formula_weight         239.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.76(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.603(4)
_cell_length_b                   8.339(3)
_cell_length_c                   7.903(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      15.829
_cell_measurement_theta_min      2.747
_cell_volume                     1062.8(8)
_computing_cell_refinement       'LATCO (Allmann, 1988)'
_computing_data_collection       'KM4B8 (Ga\/ldecki et al., 1997)'
_computing_data_reduction        'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .710688
_diffrn_reflns_av_R_equivalents  .1408
_diffrn_reflns_av_sigmaI/netI    .1767
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4283
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        9.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .499
_exptl_absorpt_correction_T_max  .9766
_exptl_absorpt_correction_T_min  .9188
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          .301
_exptl_crystal_size_mid          .143
_exptl_crystal_size_min          .055
_refine_diff_density_max         .231
_refine_diff_density_min         -.269
_refine_ls_extinction_coef       .014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .816
_refine_ls_R_factor_all          .1769
_refine_ls_R_factor_gt           .0450
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^+] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1117
_refine_ls_wR_factor_ref         .1697
_reflns_number_gt                911
_reflns_number_total             2151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6121.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1062.8(7)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H11 Cl1 N1 O4 P1'
_cod_database_code               2200924
_cod_database_fobs_code          2200924