Molecular, Crystal Structure and Fluorescence Emission Properties of Diprotonated 7,10,19,22-Tetraoxa-4,13-diaza[16.8^4,13^](9,10)anthracenophane (<i>A</i>~33~.2H^+^)
Lahrahar, N.; Marsau, P.; Bouas-Laurent, H.; Desvergne, J.-P.; Fages, F.; Acta Crystallographica Section C 52 (1996) 113–116; doi:10.1107/S0108270195007979

data_2004427
_publ_section_title
;
 Molecular, Crystal Structure and Fluorescence Emission Properties of
 Diprotonated
 7,10,19,22-Tetraoxa-4,13-diaza[16.8^4,13^](9,10)anthracenophane
 (<i>A</i>~33~.2H^+^)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              113
_journal_page_last               116
_journal_paper_doi               10.1107/S0108270195007979
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C32 H44 N2 O4, 2H Cl O4,C7 H8'
_chemical_formula_moiety         'C32 H44 N2 O4, 2H Cl O4,C7 H8'
_chemical_formula_sum            'C39 H54 Cl2 N2 O12'
_chemical_formula_weight         813.8
_chemical_name_systematic
;
7,10,19,22-Tetraoxa-4,13-diaza[16.8^4,13^](9,10) anthracenophane,
(HClO~4~)~2~,C~6~H~5~CH~3~
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                110.450(10)
_cell_angle_beta                 92.53(2)
_cell_angle_gamma                107.300(10)
_cell_formula_units_Z            1
_cell_length_a                   8.818(2)
_cell_length_b                   10.8750(10)
_cell_length_c                   12.023(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      6.5
_cell_volume                     1017.2(3)
_computing_cell_refinement       'Structure Determination Package'
_computing_data_collection
'Structure Determination Package (Enraf-Nonius, 1985)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'local program'
_computing_publication_material  'local program'
_computing_structure_refinement  'local programs'
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3460
_diffrn_reflns_theta_max         65.
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  90
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           'block diagonal'
_refine_ls_number_parameters     704
_refine_ls_number_reflns         2315
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.27
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0004F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2315
_reflns_number_total             2710
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1177.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (122
times).

'_geom_torsion_publ_flag' value 'No' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (78
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0004F^2^)' 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)+0.0004F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1017.1(4)
_cod_original_formula_sum        'C39 H54 N2 O12 Cl2'
_cod_database_code               2004427