2-(1,2-Dihydro-1-oxophthalazin-2-yl)-4,5-dihydroimidazolium Iodide and 2-(1,2-Dihydro-1-oxophthalazin-2-yl)-4,5,6,7-tetrahydro-1,3-diazepinium Iodide
Główka, Marek L.; Książek, Waldemar; Acta Crystallographica Section C 54 (1998) 1691–1693; doi:10.1107/S010827019800701X

data_2007838
_publ_section_title
;
2-(1,2-Dihydro-1-oxophthalazin-2-yl)-4,5-dihydroimidazolium Iodide and
2-(1,2-Dihydro-1-oxophthalazin-2-yl)-4,5,6,7-tetrahydro-1,3-diazepinium
Iodide
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1691
_journal_page_last               1693
_journal_paper_doi               10.1107/S010827019800701X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C13 H15 N4 O1 1+ , I 1-'
_chemical_formula_sum            'C13 H15 I N4 O'
_chemical_formula_weight         370.19
_chemical_name_systematic
;
 2-(4,5,6,7-Tetrahydrodiazepin2-yl)phthalazinone-1 Hydroiodides
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.43(3)
_cell_angle_beta                 73.15(3)
_cell_angle_gamma                83.58(3)
_cell_formula_units_Z            2
_cell_length_a                   8.196(2)
_cell_length_b                   8.550(2)
_cell_length_c                   10.787(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      23
_cell_volume                     705.2(3)
_computing_cell_refinement       'KM-4 software'
_computing_data_collection       'KM-4 software'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1990a)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3183
_diffrn_reflns_theta_full        80.99
_diffrn_reflns_theta_max         80.99
_diffrn_reflns_theta_min         4.37
_diffrn_standards_decay_%        5.15
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    17.83
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   ' KM-4 software'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.405
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0939P)^2^+0.0714P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.111
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                2650
_reflns_number_total             2968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1276.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0939P)^2^+0.0714P] 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^)+(0.0939P)^2^+0.0714P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007838