Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity.
Gianopoulos, Christopher G.; Zarychta, Bartosz; Cenedese, Simone; Zhurov, Vladimir V.; Pinkerton, A. Alan; The journal of physical chemistry. A 120 (2016) 4059–4070; doi:10.1021/acs.jpca.6b03787

data_1554010
_publ_section_title
;
 Experimental and Theoretical Electron Density Determination for Two
 Norbornene Derivatives: Topological Analysis Provides Insights on
 Reactivity.
;
_journal_issue                   23
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              4059
_journal_page_last               4070
_journal_paper_doi               10.1021/acs.jpca.6b03787
_journal_volume                  120
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H6 O4'
_chemical_formula_sum            'C8 H6 O4'
_chemical_formula_weight         166.13
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Volkov et al, (2006)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.30180(10)
_cell_length_b                   6.92650(10)
_cell_length_c                   18.6795(5)
_cell_measurement_reflns_used    112666
_cell_measurement_temperature    20.0(1)
_cell_measurement_theta_max      67.51
_cell_measurement_theta_min      3.137
_cell_volume                     685.97(2)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       'CrystalClear, (2005)'
_computing_data_reduction
;
Zhurova et al,(1999), Zhurov et al,(2008), Blessing, (1995,1997)
;
_computing_molecular_graphics    'Volkov et al, (2006), Stash, (2002,2005)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'Sheldrick (2008)'
_diffrn_ambient_temperature      20.0(1)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measurement_device       'Rigaku R-axis Rapid'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            112666
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         67.51
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.125
_refine_ls_extinction_coef       0.0291(13)
_refine_ls_extinction_expression
;
Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         10519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.011
_refine_ls_R_factor_gt           0.011
_refine_ls_R_Fsqd_factor         0.012
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0020P)^2^+0.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.005
_reflns_number_gt                10519
_reflns_number_total             11103
_reflns_threshold_expression
;
I>3\s, non-overlapped & non-partial reflections
;
_cod_data_source_file            jp6b03787_si_002.cif
_cod_data_source_block           2
_cod_database_code               1554010