3,6-Bis(dimethylamino)-10-propylacridinium iodide
Puliti, Raffaella; Mattia, Carlo Andrea; Acta Crystallographica Section C 57 (2001) 1338–1340; doi:10.1107/S0108270101013774

data_2012300
_publ_section_title
;
 3,6-Bis(dimethylamino)-10-propylacridinium iodide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1338
_journal_page_last               1340
_journal_paper_doi               10.1107/S0108270101013774
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H26 N3 + , I -'
_chemical_formula_moiety         'C20 H26 N3 + , I -'
_chemical_formula_sum            'C20 H26 I N3'
_chemical_formula_weight         435.35
_chemical_name_systematic
;
3,6-Bis(dimethylamino)-10-propylacridinium iodide
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 114.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.002(6)
_cell_length_b                   17.208(3)
_cell_length_c                   11.157(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1916.5(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  SDP
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method
'\w/2\q scans as suggested by peak-shape analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         monochromated
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3933
_diffrn_reflns_theta_full        75.0
_diffrn_reflns_theta_max         74.9
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    13.156
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .594
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.5088
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             880.0
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .79
_refine_diff_density_min         -.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3493
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w = 1/[\s^2^(F~o~)+(0.012F~o~)^2^+1.3] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .043
_reflns_number_gt                3493
_reflns_number_total             3933
_reflns_threshold_expression     I>2.5\s(I)
_cod_data_source_file            bm1459.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012300
_cod_database_fobs_code          2012300