2,3-Diamino-5-hydrophenazinium Chloride Trihydrate
Brownstein, S. K.; Enright, G. D.; Acta Crystallographica Section C 51 (1995) 1579–1581; doi:10.1107/S010827019500103X

data_2003768
_publ_section_title
;
 2,3-Diamino-5-hydrophenazinium Chloride Trihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1579
_journal_page_last               1581
_journal_paper_doi               10.1107/S010827019500103X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H17 Cl1 N4 O3'
_chemical_formula_sum            'C12 H17 Cl N4 O3'
_chemical_formula_weight         300.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                74.487(16)
_cell_angle_beta                 77.343(15)
_cell_angle_gamma                83.580(23)
_cell_formula_units_Z            2
_cell_length_a                   6.8102(14)
_cell_length_b                   9.8841(18)
_cell_length_c                   11.2926(18)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    278
_cell_measurement_theta_max      55
_cell_measurement_theta_min      40
_cell_volume                     713.5(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2495
_diffrn_reflns_theta_max         54.8
_diffrn_standards_decay_%        '1.5% (long term)'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.51
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.30
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1316
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Counting statistics with K = 0.000500, w=1/[\s^2^(F)+0.005F^2^]'
_refine_ls_wR_factor_obs         0.070
_reflns_number_observed          1316
_reflns_number_total             1764
_reflns_observed_criterion       'I~net~ > 2.5\sI~net~'
_cod_data_source_file            cr1154.cif
_cod_data_source_block           cr1154a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28
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_cod_original_cell_volume        713.50(23)
_cod_original_formula_sum        'C12 H17 Cl1 N4 O3'
_cod_database_code               2003768