4-Carbamoylpyridinium dihydrogen phosphate
Gholivand, Khodayar; Zare , Karim; Afshar, Farzaneh; Shariatinia, Zahra; Khavasi, Hamid Reza; Acta Crystallographica Section E 63 (2007) o4027–o4027; doi:10.1107/S1600536807042869

data_2215688
_publ_section_title
;
 4-Carbamoylpyridinium dihydrogen phosphate
;
_journal_coeditor_code           WN2188
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4027
_journal_page_last               o4027
_journal_paper_doi               10.1107/S1600536807042869
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H7 N2 O +, H2 P O4 -'
_chemical_formula_sum            'C6 H9 N2 O5 P'
_chemical_formula_weight         220.12
_chemical_name_systematic        '4-carbamoylpyridinium dihydrogen phosphate'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7748(7)
_cell_length_b                   23.629(7)
_cell_length_c                   8.340(3)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.752
_cell_volume                     913.2(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4586
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(shape of crystal determined optically)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details 'Flack (1983), 3363 Friedel pairs'
_refine_ls_abs_structure_Flack   0.14(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.9790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                1820
_reflns_number_total             1858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2188.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C6 H9 N2 O5 P1'
_cod_database_code               2215688
_cod_database_fobs_code          2215688