Cyclohepta-3,5-dien-1-yl 3,5-Dinitrobenzoate
Allen, F. H.; Howard, J. A. K.; Pitchford, N. A.; Steel, P. G.; Acta Crystallographica Section C 51 (1995) 1946–1949; doi:10.1107/S0108270195003957

data_2003872
_publ_contact_author
;
      Dr Frank H. Allen
      Cambridge Crystallographic Data Centre
      12 Union Road
      Cambridge CB2 1EZ
      England
;
_publ_section_title
;
 Cyclohepta-3,5-dien-1-yl 3,5-Dinitrobenzoate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1946
_journal_page_last               1949
_journal_paper_doi               10.1107/S0108270195003957
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H12 N2 O6'
_chemical_formula_weight         304.26
_chemical_name_systematic
;
 Cyclohepta-3,5-dien-1-yl 3',5'-dinitrobenzoate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7210(10)
_cell_length_b                   9.002(2)
_cell_length_c                   22.914(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1385.9(5)
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device
;Rigaku AFC-6S diffractometer with Oxford Cryosystems low-temperature device
(Cosier & Glazer, 1986)
;
_diffrn_measurement_method       \w-2\q
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2661
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       'hexagonal column'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.168
_refine_ls_hydrogen_treatment
;H atoms placed in idealised positions and thereafter allowed to ride on their
parent C atoms
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.358
_refine_ls_restrained_S_obs      1.168
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_obs          0.0518
_refine_ls_shift/esd_max         -0.064
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0917P)^2^ + 0.4618P] where
P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.2078
_refine_ls_wR_factor_obs         0.1431
_reflns_number_observed          1618
_reflns_number_total             2438
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1005.cif
_cod_data_source_block           padd2shel
_cod_original_sg_symbol_Hall     ' -P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003872