Crystal packing calculations and Rietveld refinement in elucidating the crystal structures of two modifications of 4-amidinoindanone guanylhydrazone
Karfunkel, H. R.; Wu, Z. J.; Burkhard, A.; Rihs, G.; Sinnreich, D.; Buerger, H. M.; Stanek, J.; Acta Crystallographica Section B 52 (1996) 555–561; doi:10.1107/S0108768195017174

data_2101543
_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       \w/2\q
_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/\s^2^(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