#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003768
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1579
_journal_page_last     1581
_publ_section_title
;
2,3-Diamino-5-hydrophenazinium Chloride Trihydrate
;
_chemical_formula_moiety     'C12 H17 Cl1 N4 O3'
_chemical_formula_sum            'C12 H17 Cl N4 O3'
_[local]_cod_chemical_formula_sum_orig 'C12 H17 Cl1 N4 O3'
_chemical_formula_weight     300.74
_symmetry_cell_setting     triclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     6.8102(14)
_cell_length_b     9.8841(18)
_cell_length_c     11.2926(18)
_cell_angle_alpha     74.487(16)
_cell_angle_beta     77.343(15)
_cell_angle_gamma     83.580(23)
_cell_volume     713.50(23)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.400
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.54056
_cell_measurement_reflns_used     22
_cell_measurement_theta_min     40
_cell_measurement_theta_max     55
_exptl_absorpt_coefficient_mu     2.51
_cell_measurement_temperature     278
_exptl_crystal_description     'needles'
_exptl_crystal_size_max     0.41
_exptl_crystal_size_mid     0.035
_exptl_crystal_size_min     0.035
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'red'
_chemical_compound_source     ?
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\q/2\q'
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_reflns_number     2495
_reflns_number_total     1764
_reflns_number_observed     1316
_reflns_observed_criterion     'I~net~ > 2.5\sI~net~'
_diffrn_reflns_av_R_equivalents     0.017
_diffrn_reflns_theta_max     54.8
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     '1.5% (long term)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.060
_refine_ls_wR_factor_obs     0.070
_refine_ls_goodness_of_fit_obs     2.30
_refine_ls_number_reflns     1316
_refine_ls_number_parameters     181
_refine_ls_hydrogen_treatment     'noref'
_refine_ls_weighting_scheme
;Counting statistics with K = 0.000500, w=1/[\s^2^(F)+0.005F^2^]
;
_refine_ls_shift/esd_max     0.017
_refine_diff_density_max     0.250
_refine_diff_density_min     -0.280
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Cl1 .3991(2) .77988(15) .90323(13) 5.38(8)
    N1 .7990(6) .4747(4) .3582(3) 3.5(2)
    N2 .7334(6) .7311(4) .4199(4) 3.6(2)
    N3 .6482(7) .4948(4) .8535(4) 4.4(2)
    N4 .7167(6) .2375(4) .7920(4) 4.0(2)
    C1 .7200(7) .3570(5) .6996(4) 3.4(2)
    C2 .7584(7) .3544(5) .5751(4) 3.4(2)
    C3 .7624(7) .4792(5) .4783(4) 3.2(2)
    C4 .8035(7) .5974(5) .2660(4) 3.4(2)
    C5 .8412(8) .5947(6) .1389(5) 4.3(3)
    C6 .8464(8) .7169(6) .0482(5) 4.9(3)
    C7 .8126(9) .8466(6) .0796(5) 5.0(3)
    C8 .7737(8) .8542(5) .2012(5) 4.4(3)
    C9 .7698(7) .7283(5) .2968(4) 3.7(2)
    C10 .7265(7) .6122(5) .5124(4) 3.3(2)
    C11 .6867(7) .6155(5) .6381(4) 3.5(3)
    C12 .6837(7) .4927(5) .7318(4) 3.4(2)
    O1 .1257(6) .7872(4) .7129(3) 5.4(2)
    O2 .7594(6) .9588(4) .7334(3) 5.7(2)
    O3 .7328(9) .9816(5) .4838(5) 10.3(4)
    H3A .608 .594 .871 5.1
    H3B .630 .409 .931 5.0
    H4A .658 .257 .879 4.7
    H4B .745 .138 .775 4.7
    HC2 .786 .254 .551 4.2
    HC5 .866 .495 .114 5.0
    HC6 .877 .714 -.049 5.6
    HC7 .817 .942 .006 5.6
    HC8 .747 .955 .224 5.0
    HN2 .711 .826 .442 4.4
    HC11 .658 .715 .662 4.3
    HW1A .230 .784 .759 6.4
    HW1B .158 .704 .683 6.4
    HW2A .643 .912 .785 6.3
    HW2B .877 .896 .737 6.3
    HW3A .596 .976 .477 11.1
    HW3B .874 .961 .483 11.1
_cod_database_code 2003768