(1<i>RS</i>,10a<i>RS</i>)-3-Imino-1-(2-thienyl)-1,2,3,9,10,10a-hexahydrophenanthrene-2,2,4-tricarbonitrile
Elgemeie, Galal E. H.; Farag, Dalia S.; Jones, Peter G.; Acta Crystallographica Section C 54 (1998) 1466–1468; doi:10.1107/S0108270198005022

data_2007699
_publ_section_title
(1<i>RS</i>,10a<i>RS</i>)-3-Imino-1-(2-thienyl)-1,2,3,9,10,10a-hexahydrophenanthrene-2,2,4-tricarbonitrile
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1466
_journal_page_last               1468
_journal_paper_doi               10.1107/S0108270198005022
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C21 H14 N4 S'
_chemical_formula_weight         354.42
_chemical_name_systematic
;(1RS,10aRS)-3-Imino-1-(2-thienyl)-1,2,3,9,10,10a-hexahydrophenanthrene-2,2,4-
 tricarbonitrile
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.131(3)
_cell_length_b                   8.281(2)
_cell_length_c                   15.473(3)
_cell_measurement_reflns_used    59
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      2.5
_cell_volume                     1718.5(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.009
_diffrn_reflns_av_sigmaI/netI    0.115
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3015
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.791
_refine_ls_goodness_of_fit_obs   0.979
_refine_ls_hydrogen_treatment    'H-atom treatment: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      0.754
_refine_ls_restrained_S_obs      0.891
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.078
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1515
_reflns_number_total             3005
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bm1245.cif
_cod_data_source_block           satels
_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^)+(0.0242P)^2^] 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^)+(0.0242P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1718.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007699
_cod_database_fobs_code          2007699