<i>N</i>,<i>N</i>'-Bis(1-methylimidazol-2-ylmethylidene)-1,3-diaminopropan-2-ol, HBIMPNOL
Vencato, Ivo; Neves, Ademir; Scarpellini, Marciela; Correia, Valdir R.; Acta Crystallographica Section C 54 (1998) 97–99; doi:10.1107/S0108270197010202

data_2006925
_publ_section_title
;<i>N</i>,<i>N</i>'-Bis(1-methylimidazol-2-ylmethylidene)-1,3-diaminopropan-2-ol,
 HBIMPNOL
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              97
_journal_page_last               99
_journal_paper_doi               10.1107/S0108270197010202
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C13 H18 N6 O'
_chemical_formula_sum            'C13 H18 N6 O'
_chemical_formula_weight         274.33
_chemical_name_systematic
;
N,N'-Bis(1-methylimidazole-2yl-methyl)-1,3-diaminopropan-2-ol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.46(3)
_cell_angle_beta                 64.00(3)
_cell_angle_gamma                61.59(3)
_cell_formula_units_Z            2
_cell_length_a                   9.538(2)
_cell_length_b                   9.603(2)
_cell_length_c                   9.769(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.66
_cell_measurement_theta_min      9.74
_cell_volume                     704.0(4)
_computing_cell_refinement       'SET4 in CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN        (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP       (Zsolnai, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93    (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86    (Sheldrick, 1985)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2594
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        -4.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.225
_refine_ls_extinction_coef       0.101(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.648
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_obs          .0409
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.3355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1909
_refine_ls_wR_factor_obs         .1059
_reflns_number_observed          1958
_reflns_number_total             2437
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1056.cif
_cod_data_source_block           I
_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^)+(0.0514P)^2^+0.3355P] 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^)+(0.0514P)^2^+0.3355P] 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               2006925