Structure of diiodide salts of <i>N</i>-heteroaromatic dications
Mori, Y.; Matsuyama, Y.; Suzuki, J.; Ishii, Y.; Yamada, S.; Maeda, K.; Acta Crystallographica Section C 49 (1993) 1398–1401; doi:10.1107/S0108270193000393

data_2001555
_publ_section_title
;
 Structure of diiodide salts of <i>N</i>-heteroaromatic dications
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1398
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270193000393
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H18 N2,H2 O1,2I'
_chemical_formula_sum            'C20 H20 I2 N2 O'
_chemical_formula_weight         558.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.09(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.099(5)
_cell_length_b                   10.091(3)
_cell_length_c                   11.386(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     1963.3(11)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2325
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.69
_refine_ls_goodness_of_fit_obs   1.428
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1915
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.36
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1915
_reflns_number_total             2124
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1030.cif
_cod_data_source_block           as1030_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1963.5(11)
_cod_original_formula_sum        'C20 H20 I2 N2 O1'
_cod_database_code               2001555