#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/15/2101543.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_2101543
loop_
_publ_author_name
'Karfunkel, H. R.'
'Wu, Z. J.'
'Burkhard, A.'
'Rihs, G.'
'Sinnreich, D.'
'Buerger, H. M.'
'Stanek, J.'
_publ_section_title
;
 Crystal packing calculations and Rietveld refinement in elucidating
 the crystal structures of two modifications of 4-amidinoindanone
 guanylhydrazone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              555
_journal_page_last               561
_journal_paper_doi               10.1107/S0108768195017174
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C11 H14 N6'
_chemical_formula_sum            'C11 H14 N6'
_chemical_formula_weight         230.27
_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                90.0
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.0900(10)
_cell_length_b                   7.9290(10)
_cell_length_c                   17.518(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      49
_cell_measurement_theta_min      29
_cell_volume                     1123.7(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2458
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.69
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1574
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1574
_reflns_number_total             2294
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            sh0073.cif
_cod_data_source_block           sh0073b
_cod_depositor_comments
;
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        1123.7(5)
_cod_database_code               2101543
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) 0.2217(4) 0.3507(5) 0.2572(2)
C(2) 0.3041(4) 0.2457(5) 0.2058(2)
C(3) 0.3598(4) 0.3138(5) 0.1358(2)
C(4) 0.3359(5) 0.4844(5) 0.1228(2)
C(5) 0.1997(5) 0.5212(5) 0.2434(2)
C(6) 0.2583(5) 0.5883(5) 0.1754(2)
C(7) 0.3100(6) 0.0670(6) 0.2338(2)
C(8) 0.2301(5) 0.0735(5) 0.3142(2)
C(9) 0.1696(4) 0.2505(5) 0.3236(2)
C(10) 0.4465(4) 0.2072(5) 0.0780(2)
N(11) 0.5633(4) 0.1000(5) 0.0923(2)
N(12) 0.3969(4) 0.2325(5) 0.0043(2)
N(13) 0.0805(4) 0.3149(4) 0.3777(2)
N(14) 0.0471(4) 0.2019(4) 0.4376(2)
C(15) -0.0756(4) 0.2643(5) 0.4803(2)
N(16) -0.1160(5) 0.1770(5) 0.5441(2)
N(17) -0.1605(4) 0.4022(5) 0.4650(2)
H(18) 0.367(5) 0.538(5) 0.076(2)
H(19) 0.143(5) 0.600(5) 0.278(2)
H(20) 0.243(5) 0.709(5) 0.166(2)
H(21) 0.248(5) -0.013(5) 0.198(2)
H(22) 0.432(5) 0.024(5) 0.238(2)
H(23) 0.141(5) -0.011(5) 0.318(2)
H(24) 0.320(5) 0.043(5) 0.357(2)
H(25) 0.591(5) 0.100(6) 0.142(3)
H(26) 0.296(5) 0.299(6) -0.006(2)
H(27) 0.406(5) 0.146(6) -0.030(3)
H(28) -0.095(5) 0.058(6) 0.548(3)
H(29) -0.212(5) 0.217(6) 0.562(3)
H(30) -0.132(5) 0.479(6) 0.431(3)
H(31) -0.227(5) 0.453(6) .494(3)
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
C(5) C(1) C(2) 122.0(3) yes
C(9) C(1) C(2) 109.0(3) yes
C(9) C(1) C(5) 129.0(3) yes
C(3) C(2) C(1) 119.0(4) yes
C(7) C(2) C(1) 111.5(3) yes
C(7) C(2) C(3) 129.4(3) yes
C(4) C(3) C(2) 118.1(3) yes
C(10) C(3) C(2) 121.4(3) yes
C(10) C(3) C(4) 120.5(3) yes
C(6) C(4) C(3) 122.3(4) yes
C(6) C(5) C(1) 118.7(4) yes
C(5) C(6) C(4) 119.8(4) yes
C(8) C(7) C(2) 104.6(3) yes
C(9) C(8) C(7) 105.6(3) yes
C(8) C(9) C(1) 109.0(3) yes
N(13) C(9) C(1) 121.6(4) yes
N(13) C(9) C(8) 129.4(4) yes
N(11) C(10) C(3) 125.7(3) yes
N(12) C(10) C(3) 114.8(3) yes
N(12) C(10) N(11) 119.5(3) yes
N(14) N(13) C(9) 113.6(3) yes
C(15) N(14) N(13) 108.9(3) yes
N(16) C(15) N(14) 116.8(4) yes
N(17) C(15) N(14) 125.5(4) yes
N(17) C(15) N(16) 117.7(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.396(5) yes
C(1) C(5) 1.385(5) yes
C(1) C(9) 1.470(5) yes
C(2) C(3) 1.414(5) yes
C(2) C(7) 1.501(6) yes
C(3) C(4) 1.385(6) yes
C(3) C(10) 1.494(5) yes
C(4) C(6) 1.386(6) yes
C(5) C(6) 1.388(5) yes
C(7) C(8) 1.549(5) yes
C(8) C(9) 1.496(6) yes
C(9) N(13) 1.295(4) yes
C(10) N(11) 1.295(5) yes
C(10) N(12) 1.366(5) yes
N(13) N(14) 1.407(4) yes
N(14) C(15) 1.337(4) yes
C(15) N(16) 1.355(5) yes
C(15) N(17) 1.319(5) yes
