<i>p</i>-Tolylmethanaminium cyclohexane-1,2-diyl phosphate
Gowda, Ravikumar R.; Ramkumar, Venkatachalam; Chakraborty, Debashis; Acta Crystallographica Section E 66 (2010) o3049–; doi:10.1107/S1600536810044326

data_2228342
_publ_section_title
;
 <i>p</i>-Tolylmethanaminium cyclohexane-1,2-diyl phosphate
;
_journal_coeditor_code           HB5717
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3049
_journal_paper_doi               10.1107/S1600536810044326
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H12 N + , C6 H10 O4 P -'
_chemical_formula_moiety         'C8 H12 N +, C6 H10 O4 P -'
_chemical_formula_sum            'C14 H22 N O4 P'
_chemical_formula_weight         299.30
_chemical_name_systematic
;
<i>p</i>-Tolylmethanaminium cyclohexane-1,2-diyl phosphate
;
_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           SHELXL97
_cell_angle_alpha                78.326(6)
_cell_angle_beta                 82.549(7)
_cell_angle_gamma                84.900(6)
_cell_formula_units_Z            2
_cell_length_a                   5.9642(6)
_cell_length_b                   9.6077(10)
_cell_length_c                   13.7070(15)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.61
_cell_measurement_theta_min      2.40
_cell_volume                     761.11(14)
_computing_cell_refinement
;
APEX2 (Bruker, 2004) and SAINT (Bruker, 2004)
;
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
;
SAINT (Bruker, 2004) and XPREP (Bruker, 2004)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0845P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                1549
_reflns_number_total             3112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5717.cif
_cod_data_source_block           I
_cod_database_code               2228342
_cod_database_fobs_code          2228342