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_4322616
_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. Andy Sykes - Univ. of South Dakota'
_chemical_formula_sum            'C22 H26 O9 S0'
_chemical_formula_weight         434.43
_chemical_name_common            96190
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_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                 97.168(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1873(9)
_cell_length_b                   16.5852(8)
_cell_length_c                   7.4097(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2461.46(19)
_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
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_diffrn_reflns_av_sigmaI/netI    0.0816
_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
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_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       Needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.266
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.305
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4244
_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          0.0860
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+1.4648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2308
_refine_ls_wR_factor_obs         0.2071
_reflns_number_observed          2315
_reflns_number_total             4247
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970839o_2.cif
_cod_data_source_block           96190
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+1.4648P] 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^)+(0.1033P)^2^+1.4648P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2461.5(2)
_cod_database_code               4322616