A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives
Chęcińska, Lilianna; Morgenroth, Wolfgang; Paulmann, Carsten; Jayatilaka, Dylan; Dittrich, Birger; CrystEngComm 15 (2013) 2084–; doi:10.1039/c2ce26964c

data_7209248
_publ_section_title
;
 A comparison of electron density from Hirshfeld-atom refinement, X-ray
 wavefunction refinement and multipole refinement on three urea
 derivatives
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2084
_journal_paper_doi               10.1039/c2ce26964c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C7 H8 N2 O'
_chemical_formula_sum            'C7 H8 N2 O'
_chemical_formula_weight         136.15
_chemical_name_common            N-phenylurea
_chemical_name_systematic
;
N-phenylurea
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           XD2006
_cell_angle_alpha                90.00
_cell_angle_beta                 95.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.634(1)
_cell_length_b                   5.292(1)
_cell_length_c                   13.943(3)
_cell_measurement_temperature    100(2)
_cell_volume                     340.31(12)
_computing_cell_refinement       'XDS (Kabsch, 1993; 2010)'
_computing_data_collection       'MarCCD (Paulmann & Morgenroth, 2006)'
_computing_data_reduction        'XDS (Kabsch, 1993; 2010)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'MarCCD detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.60000
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38147
_diffrn_reflns_theta_full        47.03
_diffrn_reflns_theta_max         47.03
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.02
_refine_ls_R_Fsqd_factor         0.028
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.04
_reflns_number_gt                5095
_reflns_number_total             5336
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce26964c.txt
_cod_data_source_block           phurea
_cod_original_sg_symbol_H-M      'P 2(1)'
_cod_database_code               7209248