Structure of 1,3-xylyl-(18-crown-5)–ammonium catecholborate (1/1)
Goddard, R.; Niemeyer, C. M.; Reetz, M. T.; Acta Crystallographica Section C 49 (1993) 402–404; doi:10.1107/S0108270192010485

data_2002017
_publ_contact_author
;    Dr. Richard Goddard
     Max-Planck-Institut fuer Kohlenforschung
     Kaiser-Wilhelm-Platz 1
     D-4330 Muelheim a.d. Ruhr
     Germany
;
_publ_section_title
;
 Structure of 1,3-xylyl-(18-crown-5)--ammonium catecholborate (1/1)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              402
_journal_page_last               404
_journal_paper_doi               10.1107/S0108270192010485
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H24 O5, H4 N +, C12 H8 B O4 -'
_chemical_formula_sum            'C28 H36 B N O9'
_chemical_formula_weight         541.4
_chemical_name_systematic
' 1,3-Xylyl-(18-crown-5)-ammonium-catecholborate'
_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'
_cell_angle_alpha                90.000000
_cell_angle_beta                 99.896(5)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   14.930(2)
_cell_length_b                   11.1930(10)
_cell_length_c                   17.2110(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      9.5
_cell_volume                     2833.4(5)
_computing_cell_refinement       'LSCELD (Davis, 1969)'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction
'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'DAESD (Davis & Harris, 1970)'
_computing_structure_refinement
'GFLMX (modified ORFLS; Busing, Martin & Levy, 1962)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7007
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.97
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     368
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.71
_refine_ls_shift/esd_mean        0.43
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          3239
_reflns_number_total             6448
_reflns_observed_criterion       I>=2.0\s(I)
_cod_data_source_file            ab1034.cif
_cod_data_source_block           ab1034
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2833.5(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C28 H36 B1 N1 O9'
_cod_database_code               2002017