Benzo-<i>cis</i>-cyclohexano-14-crown-4 and its lithium thiocyanate complex
Bryan, Jeffrey C.; Sachleben, Richard A.; Acta Crystallographica Section C 56 (2000) 1104–1106; doi:10.1107/S0108270100009033

data_2011316
_publ_section_title
;
 Benzo-<i>cis</i>-cyclohexano-14-crown-4 and its lithium thiocyanate
 complex
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1104
_journal_page_last               1106
_journal_paper_doi               10.1107/S0108270100009033
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Li(NCS)(C18 H26 O4 )]'
_chemical_formula_moiety         'C19 H26 Li N O4 S'
_chemical_formula_structural     '(C18 H26 Li O4 1+), (C N S 1-)'
_chemical_formula_sum            'C19 H26 Li N O4 S'
_chemical_formula_weight         371.4
_chemical_name_common
;
 benzo,cis-cyclohexano-14-crown-4 lithium thiocyanate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;International Tables for Crystallography (1992, Vol C,
 Tables 4.2.6.8 and 6.1.1.4)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.507(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3885(8)
_cell_length_b                   23.960(3)
_cell_length_c                   17.744(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      10.1
_cell_volume                     3896.8(7)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       'CAD4/PC (Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w-scans
_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  .028
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10705
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .189
_exptl_absorpt_correction_T_max  .9615
_exptl_absorpt_correction_T_min  .9034
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .53
_exptl_crystal_size_min          .21
_refine_diff_density_max         .60
_refine_diff_density_min         -.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          .093
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0582P)^2^+2.7961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .135
_reflns_number_gt                4556
_reflns_number_total             6837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1290.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        3896.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011316
_cod_database_fobs_code          2011316