Symmetry constraints, molecular recognition and crystal engineering. Comparative structural studies of urea–butanedioic and urea–<i>E</i>-butanedioic acid (2:1) cocrystals
Videnova-Adrabińska, V.; Acta Crystallographica Section B 52 (1996) 1048–1056; doi:10.1107/S0108768196005216

data_2101617
_publ_section_title
;
 Symmetry constraints, molecular recognition and crystal engineering.
 Comparative structural studies of urea--butanedioic and
 urea--<i>E</i>-butanedioic acid (2:1) cocrystals
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1048
_journal_page_last               1056
_journal_paper_doi               10.1107/S0108768196005216
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H12 N4 O6'
_chemical_formula_weight         236.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.0
_cell_angle_beta                 97.22(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.5400(10)
_cell_length_b                   8.2270(10)
_cell_length_c                   12.426(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      6.0
_cell_volume                     561.86(19)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1783
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.7
_refine_ls_extinction_coef       0.031(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_hydrogen_treatment    'See text'
_refine_ls_number_parameters     98
_refine_ls_number_reflns         919
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) + (0.0658P)^2^ + 0.0555P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          919
_reflns_number_total             1632
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab0345.cif
_cod_data_source_block           ab0345b
_cod_original_cell_volume        561.9(2)
_cod_database_code               2101617