The Water Inclusion Complex of a Fluorescent Diprotonated Anthracenocryptand
Lahrahar, N.; Marsau, P.; Bouas-Laurent, H.; Desvergne, J.-P.; Fages, F.; Acta Crystallographica Section C 51 (1995) 1218–1221; doi:10.1107/S0108270194013570

data_2003596
_publ_section_title
;
 The Water Inclusion Complex of a Fluorescent Diprotonated
 Anthracenocryptand
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1218
_journal_page_last               1221
_journal_paper_doi               10.1107/S0108270194013570
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     'C~30~H~42~N~2~O~4~, 2(HClO~4~), H~2~O'
_chemical_formula_moiety         'C30 H42 N2 O4 , 2H Cl O4 , H2 O'
_chemical_formula_sum            'C30 H44 Cl2 N2 O13'
_chemical_formula_weight         711.6
_chemical_name_systematic        ' ?'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.64(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.258(7)
_cell_length_b                   22.289(4)
_cell_length_c                   13.297(6)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     3515(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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3033
_diffrn_reflns_theta_max         23.
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.3
_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     572
_refine_ls_number_reflns         2009
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.086
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.0004F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2009
_reflns_number_total             2971
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1136.cif
_cod_data_source_block           strucure1
_cod_depositor_comments
;
 Changing the space group from 'P -2yc' to 'C -2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F) + 0.0004F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.0004F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3515.2
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2003596