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_7209249
_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         'C13 H12 N2 O'
_chemical_formula_sum            'C13 H12 N2 O'
_chemical_formula_weight         212.25
_chemical_name_common            N,N'-diphenylurea
_chemical_name_systematic
;
N,N'-diphenylurea
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.090(2)
_cell_length_b                   10.372(2)
_cell_length_c                   11.770(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1109.7(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96205
_diffrn_reflns_theta_full        48.60
_diffrn_reflns_theta_max         48.60
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.348
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         9205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.02
_refine_ls_R_Fsqd_factor         0.054
_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         0.044
_reflns_number_gt                8892
_reflns_number_total             9267
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce26964c.txt
_cod_data_source_block           dphurea
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7209249