Ethoxycarbonylcholine picrate hemihydrate
Frydenvang, Karla; Trickey, Peter; Jensen, Birthe; Acta Crystallographica Section C 50 (1994) 1839–1841; doi:10.1107/S0108270194002921

data_2010130
_publ_section_title
;
 Ethoxycarbonylcholine picrate hemihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1839
_journal_page_last               1841
_journal_paper_doi               10.1107/S0108270194002921
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H18 N O3 +1,C6 H2 N3 O7 -1,0.5(H2 O)'
_chemical_formula_sum            'C14 H21 N4 O10.5'
_chemical_formula_weight         413.35
_chemical_melting_point          .388E-305
_chemical_name_common            'Ethoxycarbonylcholine Picrate Hemihydrate'
_chemical_name_systematic        ' Ethoxycarbonylcholine Picrate Hemihydrate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.623(3)
_cell_length_b                   7.432(2)
_cell_length_c                   21.197(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      16.64
_cell_volume                     1785.1(8)
_computing_data_reduction        'Blessing (1987)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      105(2)
_diffrn_measurement_device       'CAD4 Enraf Nonius'
_diffrn_measurement_method       'profile data from \w/2\q scan'
_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  0.010
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15033
_diffrn_reflns_theta_max         38.96
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 600
_diffrn_standards_interval_time  166
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       needles
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.116
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         10340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         0.125
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0486P)^2^ + 0.5810P]
  where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1287
_refine_ls_wR_factor_obs         0.1073
_reflns_number_observed          8028
_reflns_number_total             10364
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1157.cif
_cod_data_source_block           etcopi
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C14 H21 N4 O10.50'
_cod_database_code               2010130