A tetrakis(secondary amide) derivative of norbornadiene: 7-isopropylidene-<i>N,N</i>',<i>N</i>'',<i>N</i>'''-tetraphenylnorborna-2,5-diene-2,3,5,6-tetracarboxamide
Winkler, Torsten; Herges, Rainer; Jones, Peter G.; Dix, Ina; Acta Crystallographica Section E 59 (2003) o994–o996; doi:10.1107/S1600536803011346

data_2202316
_publ_section_title
;A tetrakis(secondary amide) derivative of norbornadiene:
 7-isopropylidene-<i>N,N</i>',<i>N</i>'',<i>N</i>'''-tetraphenylnorborna-2,5-diene-2,3,5,6-tetracarboxamide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o994
_journal_page_last               o996
_journal_paper_doi               10.1107/S1600536803011346
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C38 H32 N4 O4'
_chemical_formula_moiety         'C38 H32 N4 O4'
_chemical_formula_sum            'C38 H32 N4 O4'
_chemical_formula_weight         608.68
_chemical_name_systematic
;
7-Isopropylidenenorborna-2,5-diene-2,3,5,6-tetracarboxylic acid
tetrakis(phenylamide)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.708(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8424(16)
_cell_length_b                   7.8024(6)
_cell_length_c                   14.8652(10)
_cell_measurement_reflns_used    5762
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.7
_cell_volume                     3011.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22552
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0624P)^2^+1.8321P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3255
_reflns_number_total             3818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6283.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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2202316
_cod_database_fobs_code          2202316