Tetrabutylammonium α-acetyl-γ-butyrolactonate containing a three-dimensional hydrogen-bonded network
Goddard, Richard; Hütte, Stephan; Reetz, Manfred T.; Acta Crystallographica Section C 56 (2000) 878–880; doi:10.1107/S0108270100004959

data_2011077
_publ_section_title
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 Tetrabutylammonium \a-acetyl-\g-butyrolactonate containing a
 three-dimensional hydrogen-bonded network
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              878
_journal_page_last               880
_journal_paper_doi               10.1107/S0108270100004959
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H36 N +, C6 H7 O3 -'
_chemical_formula_sum            'C22 H43 N O3'
_chemical_formula_weight         369.57
_chemical_melting_point          428
_chemical_name_systematic
;
  tetrabutylammonium-\a-acetyl-\g-butyrolactonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.920(10)
_cell_angle_beta                 94.100(10)
_cell_angle_gamma                95.01(2)
_cell_formula_units_Z            4
_cell_length_a                   12.309(4)
_cell_length_b                   13.659(3)
_cell_length_c                   13.6110(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      12.7
_cell_volume                     2273.8(9)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS  (Enraf-Nonius, 1995)'
_computing_data_reduction        'DATAP (Coppens et al., 1965)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .038
_diffrn_reflns_av_sigmaI/netI    .061
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11019
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        4.7
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          .63
_exptl_crystal_size_mid          .39
_exptl_crystal_size_min          .18
_refine_diff_density_max         .53
_refine_diff_density_min         -.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         10330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .113
_refine_ls_R_factor_gt           .0743
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.098P)^2^+2.206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .219
_reflns_number_gt                7010
_reflns_number_total             10330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1402.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2011077
_cod_database_fobs_code          2011077