X‒N Charge density analysis of the hydrogen bonding motif in 1-(2-hydroxy-5-nitrophenyl)ethanoneElectronic supplementary information (ESI) available: multipole population coefficients and pseudoatom parameterization. See http://www.rsc.org/suppdata/ob/b2/b211683a/
Hibbs, David E.; Overgaard, Jacob; Piltz, Ross O.; Organic & Biomolecular Chemistry 1 (2003) 1191–; doi:10.1039/b211683a

data_7151386
_publ_section_title
;
 X--N Charge density analysis of the hydrogen bonding motif in
 1-(2-hydroxy-5-nitrophenyl)ethanoneElectronic supplementary
 information (ESI) available: multipole population coefficients and
 pseudoatom parameterization. See
 http://www.rsc.org/suppdata/ob/b2/b211683a/
;
_journal_issue                   7
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1191
_journal_paper_doi               10.1039/b211683a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C8 H7 N O4'
_chemical_formula_weight         181.15
_chemical_name_common            1-(2-hydroxy-5-nitrophenyl)ethanone
_chemical_name_systematic
;
1-(2-hydroxy-5-nitrophenyl)ethanone
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.1929(6)
_cell_length_b                   7.2142(3)
_cell_length_c                   7.2588(3)
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.29
_cell_measurement_theta_min      4.66
_cell_volume                     795.60(6)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  4-circle
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         HIFAR
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.235
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2916
_diffrn_reflns_theta_full        47.29
_diffrn_reflns_theta_max         47.29
_diffrn_reflns_theta_min         4.66
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             238
_exptl_crystal_size_max          4.0
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          1.5
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.0507(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         671
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                657
_reflns_number_total             671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211683a.txt
_cod_data_source_block           flav1_neutron
_cod_original_sg_symbol_H-M      'P c a 2(1)'
_cod_database_code               7151386