Imi-2
V. Enkelmann; Chemistry of Materials  (2004) –; doi:

data_4000356
_publ_section_title
;
Imi-2
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_moiety         'C12 H18 N4 O3 '
_chemical_formula_sum            'C12 H18 N4 O3'
_chemical_formula_weight         266.301
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2424(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2688(3)
_cell_length_b                   11.7627(4)
_cell_length_c                   15.8656(7)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    120
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1355.48(9)
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.05054
_diffrn_orient_matrix_UB_12      -0.12687
_diffrn_orient_matrix_UB_13      -0.01675
_diffrn_orient_matrix_UB_21      -0.02670
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.08059
_diffrn_orient_matrix_UB_31      -0.05605
_diffrn_orient_matrix_UB_32      0.02210
_diffrn_orient_matrix_UB_33      -0.01857
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11326
_diffrn_reflns_theta_max         28.98
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             568
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1035
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2383
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 3.39 -0.341 2.17
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0559
_reflns_d_resolution_high        0.61
_reflns_d_resolution_low         1.99
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_total             3499
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H18 N4 O3 '
_cod_database_code               4000356