Diethylammonium ethyl (4-methylanilino)phosphonate chloroform solvate
Fu, Zhiyong; Yi, Jianglong; Chen, Yuan; Liao, Shijun; Guo, Ning; Acta Crystallographica Section E 63 (2007) o3955–o3955; doi:10.1107/S1600536807041499

data_2215576
_publ_section_title
;
 Diethylammonium ethyl (4-methylanilino)phosphonate chloroform solvate
;
_journal_coeditor_code           LH2482
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3955
_journal_page_last               o3955
_journal_paper_doi               10.1107/S1600536807041499
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H12 N +, C9 H13 N O3 P -, C H Cl3'
_chemical_formula_moiety         'C9 H13 N O3 P, C4 H12 N, C H Cl3'
_chemical_formula_sum            'C14 H26 Cl3 N2 O3 P'
_chemical_formula_weight         407.69
_chemical_name_systematic
;
Diethylammonium ethyl (4-methylanilino)phosphonate chloroform solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.8707(15)
_cell_angle_beta                 83.869(2)
_cell_angle_gamma                84.9637(18)
_cell_formula_units_Z            4
_cell_length_a                   8.4030(2)
_cell_length_b                   12.5575(4)
_cell_length_c                   19.6980(7)
_cell_measurement_reflns_used    14646
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.57
_cell_volume                     2044.82(11)
_computing_cell_refinement       'SAINT (Bruker, 1994)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1994)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1994)'
_computing_publication_material  'SHELXTL (Bruker, 1994)'
_computing_structure_refinement  'SHELXTL (Bruker, 1994)'
_computing_structure_solution    'SHELXTL (Bruker, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14646
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_time  0.3333
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+1.5923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                5266
_reflns_number_total             8048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2482.cif
_cod_data_source_block           I
_cod_database_code               2215576