<i>trans</i>-(3a<i>R</i>)-1,2,3,3a-Tetrahydro-3a-(methoxymethyl)-5-methyl-7-nitropyrrolo[1,2-<i>a</i>]quinoline-4,4(5<i>H</i>)-dicarbonitrile: Four Independent Molecules in the Unit Cell
Kelderman, E.; Verboom, W.; Engbersen, J. F. J.; Reinhoudt, D. N.; Harkema, S.; Acta Crystallographica Section C 52 (1996) 458–460; doi:10.1107/S0108270195011863

data_2004456
_publ_section_title
;<i>trans</i>-(3a<i>R</i>)-1,2,3,3a-Tetrahydro-3a-(methoxymethyl)-5-methyl-7-nitropyrrolo[1,2-<i>a</i>]quinoline-4,4(5<i>H</i>)-dicarbonitrile:
 Four Independent Molecules in the Unit Cell
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              458
_journal_page_last               460
_journal_paper_doi               10.1107/S0108270195011863
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C17 H18 N4 O3'
_chemical_formula_weight         326.4
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 96.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.452(3)
_cell_length_b                   13.089(3)
_cell_length_c                   17.558(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      7.0
_cell_volume                     3303.1(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6084
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       1.8E-7(4)
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   2.14
_refine_ls_hydrogen_treatment    'H atoms treated as riding atoms'
_refine_ls_number_parameters     635
_refine_ls_number_reflns         4307
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.02
_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         0.061
_reflns_number_observed          4307
_reflns_number_total             6084
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1224.cif
_cod_data_source_block           ab1224a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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        3303(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004456