Charge density and electrostatic potential analyses in paracetamol
Bouhmaida, Nouzha; Bonhomme, François; Guillot, Benoît; Jelsch, Christian; Ghermani, Nour Eddine; Acta Crystallographica Section B 65 (2009) 363–374; doi:10.1107/S0108768109008271

data_2104364
_publ_section_title
;
 Charge density and electrostatic potential analyses in paracetamol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               374
_journal_paper_doi               10.1107/S0108768109008271
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C8 H9 N O2'
_chemical_formula_sum            'C8 H9 N O2'
_chemical_formula_weight         151.16
_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'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90
_cell_angle_beta                 97.8650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0915(3)
_cell_length_b                   9.2149(4)
_cell_length_c                   11.6015(5)
_cell_measurement_temperature    100(2)
_cell_volume                     751.00(6)
_computing_cell_refinement       'SAINT (5.007),BRUKER AXS'
_computing_data_collection       'ASTRO (5.007), BRUKER AXS'
_computing_data_reduction        'SORTAV, J. Appl. Cryst. 1997, 30, 421'
_computing_structure_refinement  'MOLLY,  Acta Cryst. 1978, A34, 909'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'SMART 1000 CCD'
_diffrn_measurement_method       CCD
_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  0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45383
_diffrn_reflns_theta_full        46.46
_diffrn_reflns_theta_max         59.51
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SADABS - Bruker Nonius area detector scaling
and absorption correction - V2.10
Ratio of minimum to maximum apparent transmission:  0.932780
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0205
_reflns_number_gt                6435
_reflns_number_total             9441
_reflns_threshold_expression     'I >3 \s(I)'
_cod_data_source_file            gw5002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2104364
_cod_database_fobs_code          2104364