Electron Density Distribution of Urea in Co-crystals with Rigid and Flexible Dicarboxylic Acids
Krawczuk, Anna; Gryl, Marlena; Pitak, Mateusz B.; Stadnicka, Katarzyna; Crystal Growth & Design 15 (2015) 5578–; doi:10.1021/acs.cgd.5b01253

data_4516513
_publ_section_title
;
 Electron Density Distribution of Urea in Co-crystals with Rigid and
 Flexible Dicarboxylic Acids
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5578
_journal_paper_doi               10.1021/acs.cgd.5b01253
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C5 H10 N2 O6'
_chemical_formula_moiety         'C4 H6 O5, C H4 N2 O'
_chemical_formula_sum            'C5 H10 N2 O6'
_chemical_formula_weight         194.15
_chemical_melting_point          403
_chemical_name_common            '(S)-(-)-malic acid urea addition compound'
_chemical_name_systematic
' '(S)-(-)-hydroxysuccinic acid urea addition compound''
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '27-Feb-02 T14:19:14-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.697(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6411(2)
_cell_length_b                   6.9162(2)
_cell_length_c                   9.0495(2)
_cell_measurement_reflns_used    4705
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      53.867
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     414.26(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
Volkov et al, (2006), PLATON (Spek, 2003); 
ORTEP-3 for Windows (Farrugia, 1997); 
MERCURY (Version 3.3; Macrae et al., 2006)
;
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w scans at \c=55\%'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13223
_diffrn_reflns_theta_full        53.37
_diffrn_reflns_theta_max         53.37
_diffrn_reflns_theta_min         3.67
_diffrn_source                   'Nonius KappaCCD'
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_correction_T_min  0.9060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        HKL DENZO and Scalepack (Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.904
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         9206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.00004
_refine_ls_shift/su_mean         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         0.025
_reflns_number_gt                9160
_reflns_number_total             9393
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5b01253_si_003.cif
_cod_data_source_block           malurea
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4516513