Mono- and Diprotonated 1,4-Dihydrazinophthalazine: C~8~H~11~N~6~^+^.Cl^{-^} and C~8~H~12~N~6~^2+^.2Cl^{-^}.2H~2~O
Carugo, O.; Castellani, C. B.; Perotti, A.; Acta Crystallographica Section C 51 (1995) 1683–1687; doi:10.1107/S0108270195000187

data_2003822
_publ_section_title
;
 Mono- and Diprotonated 1,4-Dihydrazinophthalazine:
 C~8~H~11~N~6~^+^.Cl^{-^} and C~8~H~12~N~6~^2+^.2Cl^{-^}.2H~2~O
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1683
_journal_page_last               1687
_journal_paper_doi               10.1107/S0108270195000187
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H11 N6 , Cl'
_chemical_formula_sum            'C8 H11 Cl N6'
_chemical_formula_weight         226.67
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 129.53(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.100(2)
_cell_length_b                   9.826(1)
_cell_length_c                   13.411(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      35
_cell_volume                     1941.3(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3991
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        -7.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.340
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.899
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     359
_refine_ls_number_reflns         2636
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          2636
_reflns_number_total             3661
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1131.cif
_cod_data_source_block           na1131a
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1941.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003822