#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/82/2008271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008271
loop_
_publ_author_name
'Matković-Čalogović, Dubravka'
'Sanković, Krešimir'
_publ_contact_author
;
      Dr Dubravka Matkovic-Calogovic
      Laboratory of General and Inorganic Chemistry
      Faculty of Science
      University of Zagreb
      PO Box 153
      Ul. kralja Zvonimira 8
      10000 Zagreb
      Croatia
;
_publ_section_title
;
 Guaninium dichloride
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              467
_journal_page_last               469
_journal_paper_doi               10.1107/S0108270198014607
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C5 H7 N5 O 2+ , 2Cl 1-'
_chemical_formula_sum            'C5 H7 Cl2 N5 O'
_chemical_formula_weight         224.06
_chemical_name_systematic
;
Guanine dihydrochloride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.590(2)
_cell_length_b                   6.5810(11)
_cell_length_c                   9.9321(14)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      8.0
_cell_volume                     888.3(2)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995b)'
_computing_molecular_graphics
'PLATON97 (Spek, 1990) and ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measurement_device_type  'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4221
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        6.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.54
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0308P)²+0.2891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                853
_reflns_number_total             1407
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jz1324.cif
_cod_data_source_block           guancl2
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.2891P] 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^)+(0.0308P)^2^+0.2891P] 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               2008271
_cod_database_fobs_code          2008271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 -0.03600(5) 0.25 0.18051(9) 0.0517(2) Uani d S 1 . . Cl
Cl2 -0.17508(5) 0.25 0.50317(7) 0.0386(2) Uani d S 1 . . Cl
O1 0.35262(13) 0.25 0.6529(2) 0.0599(7) Uani d S 1 . . O
N1 0.2639(2) 0.25 0.4586(2) 0.0348(6) Uani d S 1 . . N
C2 0.1797(2) 0.25 0.3870(3) 0.0331(6) Uani d S 1 . . C
N3 0.0916(2) 0.25 0.4521(2) 0.0330(5) Uani d S 1 . . N
C4 0.0932(2) 0.25 0.5892(3) 0.0293(6) Uani d S 1 . . C
C5 0.1782(2) 0.25 0.6619(3) 0.0315(6) Uani d S 1 . . C
C6 0.2725(2) 0.25 0.5988(3) 0.0364(7) Uani d S 1 . . C
N7 0.15223(15) 0.25 0.7957(2) 0.0358(6) Uani d S 1 . . N
C8 0.0548(2) 0.25 0.8029(3) 0.0366(7) Uani d S 1 . . C
N9 0.01717(15) 0.25 0.6779(2) 0.0344(5) Uani d S 1 . . N
N10 0.1835(2) 0.25 0.2545(3) 0.0469(7) Uani d S 1 . . N
H1 0.315(3) 0.25 0.416(4) 0.077(13) Uiso d S 1 . . H
H3 0.044(2) 0.25 0.411(3) 0.033(8) Uiso d S 1 . . H
H7 0.192(2) 0.25 0.865(3) 0.032(8) Uiso d S 1 . . H
H8 0.021(2) 0.25 0.886(3) 0.045(9) Uiso d S 1 . . H
H9 -0.044(3) 0.25 0.650(3) 0.056(10) Uiso d S 1 . . H
H101 0.244(2) 0.25 0.217(3) 0.031(8) Uiso d S 1 . . H
H102 0.133(3) 0.25 0.211(3) 0.051(10) Uiso d S 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.0299(3) 0.0723(6) 0.0529(5) 0 -0.0143(4) 0
Cl2 0.0274(3) 0.0563(4) 0.0322(3) 0 -0.0019(3) 0
O1 0.0140(8) 0.127(2) 0.0384(12) 0 -0.0022(8) 0
N1 0.0170(9) 0.055(2) 0.0321(12) 0 0.0026(8) 0
C2 0.0244(11) 0.044(2) 0.0312(13) 0 -0.0019(10) 0
N3 0.0152(10) 0.053(2) 0.0313(11) 0 -0.0032(8) 0
C4 0.0164(11) 0.0363(15) 0.0351(13) 0 0.0009(9) 0
C5 0.0161(10) 0.047(2) 0.0310(13) 0 -0.0015(9) 0
C6 0.0198(12) 0.057(2) 0.0325(15) 0 -0.0002(10) 0
N7 0.0195(10) 0.054(2) 0.0340(13) 0 -0.0006(8) 0
C8 0.0203(12) 0.055(2) 0.0342(14) 0 0.0031(10) 0
N9 0.0162(10) 0.0498(15) 0.0372(12) 0 -0.0001(9) 0
N10 0.0254(12) 0.082(2) 0.0335(12) 0 -0.0009(10) 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C6 126.7(2) yes
C2 N1 H1 117(3) no
C6 N1 H1 117(3) no
N10 C2 N1 119.7(3) yes
N10 C2 N3 120.6(3) yes
N1 C2 N3 119.8(2) yes
C2 N3 C4 117.5(2) yes
C2 N3 H3 120(2) no
C4 N3 H3 123(2) no
N9 C4 C5 107.6(2) yes
N9 C4 N3 129.5(2) yes
C5 C4 N3 122.9(2) yes
C4 C5 N7 107.1(2) yes
C4 C5 C6 122.0(2) yes
N7 C5 C6 130.9(2) yes
O1 C6 N1 121.1(2) yes
O1 C6 C5 127.7(3) yes
N1 C6 C5 111.2(2) yes
C8 N7 C5 108.0(2) yes
C8 N7 H7 124.9(19) no
C5 N7 H7 127.1(19) no
N7 C8 N9 109.3(2) yes
N7 C8 H8 122.4(19) no
N9 C8 H8 128.4(19) no
C8 N9 C4 108.0(2) yes
C8 N9 H9 131(2) no
C4 N9 H9 121(2) no
C2 N10 H101 117.0(17) no
C2 N10 H102 120(2) no
H101 N10 H102 123(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C6 . 1.214(3) yes
N1 C2 . 1.347(3) yes
N1 C6 . 1.397(4) yes
N1 H1 . 0.82(4) no
C2 N10 . 1.318(4) yes
C2 N3 . 1.361(3) yes
N3 C4 . 1.362(4) yes
N3 H3 . 0.77(3) no
C4 N9 . 1.358(3) yes
C4 C5 . 1.362(3) yes
C5 N7 . 1.375(3) yes
C5 C6 . 1.427(3) yes
N7 C8 . 1.326(3) yes
N7 H7 . 0.87(3) no
C8 N9 . 1.343(4) yes
C8 H8 . 0.94(3) no
N9 H9 . 0.88(4) no
N10 H101 . 0.90(3) no
N10 H102 . 0.81(4) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 Cl1 3_555 0.82(4) 2.24(4) 3.050(3) 174(4)
N3 H3 Cl1 1_555 0.77(3) 2.53(3) 3.207(2) 148(3)
N7 H7 Cl2 3_556 0.87(3) 2.23(3) 3.082(2) 164(3)
N9 H9 O1 3_456 0.88(4) 2.41(3) 2.797(3) 107(2)
N9 H9 Cl2 1_555 0.88(4) 2.30(4) 3.137(2) 159(3)
N10 H101 Cl2 3_555 0.90(3) 2.45(3) 3.201(3) 141(2)
N10 H102 Cl1 1_555 0.81(4) 2.32(4) 3.072(3) 155(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652226
