Tris(dicyclohexylammonium) hydrogen [1-hydroxy-2-(1<i>H</i>-imidazol-1-yl)-1-phosphonatoethane]phosphonate ethanol monosolvate monohydrate
Sarkar, Anindita; Cukrowski, Ignacy; Acta Crystallographica Section E 67 (2011) o2980–; doi:10.1107/S1600536811042206

data_2232478
_publ_section_title
;
 Tris(dicyclohexylammonium) hydrogen
 [1-hydroxy-2-(1<i>H</i>-imidazol-1-yl)-1-phosphonatoethane]phosphonate
 ethanol monosolvate monohydrate
;
_journal_coeditor_code           TK2800
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2980
_journal_paper_doi               10.1107/S1600536811042206
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'3C12 H24 N +, C5 H7 N2 O7 P2 3-, C2 H6 O, H2 O'
_chemical_formula_moiety
'3(C12 H24 N +), C5 H7 N2 O7 P2 3-, C2 H6 O, H2 O'
_chemical_formula_sum            'C43 H87 N5 O9 P2'
_chemical_formula_weight         880.11
_chemical_name_systematic
;
Tris(dicyclohexylammonium) hydrogen
[1-hydroxy-2-(1<i>H</i>-imidazol-1-yl)-1-phosphonatoethane]phosphonate
ethanol monosolvate monohydrate
;
_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                64.6260(10)
_cell_angle_beta                 79.7250(10)
_cell_angle_gamma                60.9600(10)
_cell_formula_units_Z            2
_cell_length_a                   14.2351(2)
_cell_length_b                   14.3010(3)
_cell_length_c                   15.3021(3)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.24
_cell_volume                     2459.04(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Bruno <i>et al.</i>,
2002)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24772
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             962.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         11852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                9043
_reflns_number_total             11852
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk2800.cif
_cod_data_source_block           I
_cod_original_cell_volume        2459.04(8)
_cod_database_code               2232478
_cod_database_fobs_code          2232478