Charge Density Analysis of 2,6-Dinitrophenol
Cenedese, Simone; Zhurov, Vladimir V.; Pinkerton, A. Alan; Crystal Growth & Design 15 (2015) 875–; doi:10.1021/cg5016725

data_4512551
_publ_contact_author
;
A. Alan Pinkerton
;
_publ_section_title
;
 Charge Density Analysis of 2,6-Dinitrophenol
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              875
_journal_paper_doi               10.1021/cg5016725
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C6 H4 N2 O5'
_chemical_formula_sum            'C6 H4 N2 O5'
_chemical_formula_weight         184.11
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   12.4092(2)
_cell_length_b                   4.66080(10)
_cell_length_c                   11.8316(2)
_cell_measurement_reflns_used    326559
_cell_measurement_temperature    20.00(5)
_cell_measurement_theta_max      66.27
_cell_measurement_theta_min      3.28
_cell_volume                     684.30(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      20.00(5)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device       'Rigaku R-axis Rapid'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_number            84402
_diffrn_reflns_theta_full        32.21
_diffrn_reflns_theta_max         66.27
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       'prism '
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.232(3)
_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   1.404
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.013
_refine_ls_R_factor_gt           0.012
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.00 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.012
_reflns_number_gt                5529
_reflns_number_total             5830
_reflns_threshold_expression
; 
I>3\s, non-overlapped & non-partial reflections
;
_cod_data_source_file            cg5016725_si_002.cif
_cod_data_source_block           DNP
_cod_depositor_comments          'Adding full bibliography for 4512551.cif.'
_cod_database_code               4512551