Bis(dicyclohexylammonium 3-thienylacetate)
Ng, Seik Weng; Chantrapromma, Suchada; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Acta Crystallographica Section C 57 (2001) 291–292; doi:10.1107/S0108270100019326

data_2011825
_publ_section_title
;
 Bis(dicyclohexylammonium 3-thienylacetate)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              291
_journal_page_last               292
_journal_paper_doi               10.1107/S0108270100019326
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '2C12 H24 N, 2C6 H5 O2 S'
_chemical_formula_sum            'C36 H58 N2 O4 S2'
_chemical_formula_weight         646.96
_chemical_name_systematic
;
 Bis(dicyclohexylammonium 3-thienylacetate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.0090(10)
_cell_angle_beta                 94.9900(10)
_cell_angle_gamma                99.5850(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8444(3)
_cell_length_b                   9.7581(2)
_cell_length_c                   11.9220(3)
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      1.87
_cell_volume                     927.98(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .944
_diffrn_measured_fraction_theta_max .944
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scan'
_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  .0472
_diffrn_reflns_av_sigmaI/netI    .0825
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6549
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    .181
_exptl_absorpt_correction_T_max  .9409
_exptl_absorpt_correction_T_min  .9180
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .34
_refine_diff_density_max         .247
_refine_diff_density_min         -.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      .927
_refine_ls_R_factor_all          .0831
_refine_ls_R_factor_gt           .0602
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1622
_reflns_number_gt                2833
_reflns_number_total             4299
_reflns_threshold_expression     'I >2\s(I)'
_cod_data_source_file            sk1439.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011825
_cod_database_fobs_code          2011825