(1-Methyl-1<i>H</i>-imidazol-3-ium-2-yl)(phenyl)phosphinate monohydrate
Sun, Yong-Ming; Yang, Meng; Zhao, Chang-Qiu; Acta Crystallographica Section E 68 (2012) o2330–; doi:10.1107/S1600536812028255

data_2235922
_publ_section_title
;
 (1-Methyl-1<i>H</i>-imidazol-3-ium-2-yl)(phenyl)phosphinate monohydrate
;
_journal_coeditor_code           MW2070
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2330
_journal_paper_doi               10.1107/S1600536812028255
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H11 N2 O2 P, H2 O'
_chemical_formula_moiety         'C10 H11 N2 O2 P, H2 O'
_chemical_formula_sum            'C10 H13 N2 O3 P'
_chemical_formula_weight         240.19
_chemical_name_systematic
;
(1-Methyl-1<i>H</i>-imidazol-3-ium-2-yl)(phenyl)phosphinate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.4330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7946(5)
_cell_length_b                   24.753(2)
_cell_length_c                   7.5277(7)
_cell_measurement_reflns_used    1313
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.302
_cell_measurement_theta_min      2.469
_cell_volume                     1152.68(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6904
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.9128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.0591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                1489
_reflns_number_total             2597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2070.cif
_cod_data_source_block           I
_cod_original_cell_volume        1152.70(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235922
_cod_database_fobs_code          2235922