Absence of Hydronium Ion Formation in a Ternary Crown Ether.Mineral Acid.Water Complex: X-ray Crystal Structure of 1,8-Oxybis(ethyleneoxyethyleneoxy)anthracene-9,10-dione.HNO3.3H2O
Victor G. Young; Andrew G. Sykes; Inorganic Chemistry 37 (1998) 376–378; doi:10.1021/ic970839o

data_4322615
_publ_section_title
;
 Absence of Hydronium Ion Formation in a Ternary Crown Ether.Mineral
 Acid.Water Complex: X-ray Crystal Structure of
 1,8-Oxybis(ethyleneoxyethyleneoxy)anthracene-9,10-dione.HNO3.3H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              376
_journal_page_last               378
_journal_paper_doi               10.1021/ic970839o
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'Prof. A. Sykes - USD'
_chemical_formula_sum            'C22 H29 N O13'
_chemical_formula_weight         515.46
_chemical_name_common            96198
_chemical_name_systematic
;
 ?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.828(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7151(14)
_cell_length_b                   16.4937(12)
_cell_length_c                   7.5239(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2429.2(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11314
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_obs          0.0761
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+1.0278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2151
_refine_ls_wR_factor_obs         0.1729
_reflns_number_observed          2314
_reflns_number_total             4176
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970839o_1.cif
_cod_data_source_block           96198
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+1.0278P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1020P)^2^+1.0278P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322615