1,3-Diphenyl-2-tricyclo[3.3.1.1^3,7^]dec-2-ylidenepropane-1,3-diimine, and its -1-imino-3-one and -1,3-dione Derivatives
Ching-Fa Yao; Yuh-Shih Chen; Wen-Chang Chen; Ren-Shyang Sheu; Jen-Kou Lai; Chuen-Her Ueng; Acta Crystallographica Section C 53 (1997) 956–959; doi:10.1107/S0108270197002746

data_2006294
_publ_section_title
;
 1,3-Diphenyl-2-tricyclo[3.3.1.1^3,7^]dec-2-ylidenepropane-1,3-diimine,
 and its -1-imino-3-one and -1,3-dione Derivatives
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              956
_journal_page_last               959
_journal_paper_doi               10.1107/S0108270197002746
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C25 H25 N O'
_chemical_formula_sum            'C25 H25 N O'
_chemical_formula_weight         355.48
_chemical_name_systematic
'1,3-Diphenyl-2-tricyclo[3,3,1,1^3,7^]dec -2-ylidenepropane-1-imino-3-one'
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 106.360(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.1960(10)
_cell_length_b                   15.4780(10)
_cell_length_c                   12.664(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      20.94
_cell_volume                     1917.6(5)
_computing_cell_refinement       NONIUS
_computing_data_collection       'NONIUS (Riche, 1989)'
_computing_data_reduction        'NRCVAX (Larson et al., 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      298
_diffrn_measurement_device       ' CAD-4 diffractometer '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0084
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3531
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .955
_exptl_absorpt_correction_type
'empirical \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       tetragonal
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .180
_refine_diff_density_min         -.250
_refine_ls_extinction_coef       0.137631
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   2.80
_refine_ls_hydrogen_treatment
; H atoms calcutated, except those in N-H which were found from a \DF map
 and not refined
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .080
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .034
_refine_ls_wR_factor_obs         .033
_reflns_number_observed          2085
_reflns_number_total             3367
_reflns_observed_criterion       I>2.5\sI
_cod_data_source_file            de1050.cif
_cod_data_source_block           2
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 52 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_values 1715 2011-07-08 13:25:40Z adriana 

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        1917.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006294