Polymorph II of hydroxyurea 150 years after its first synthesis
Rai, Sunil K.; Tothadi, Srinu; Arhangelskis, Mihails; George, Christy P.; Gonnade, Rajesh G.; Nangia, Ashwini K.; CrystEngComm 25 (2023) 2712–2716; doi:10.1039/D3CE00163F

data_7246587
_publ_section_title
;
 Polymorph II of hydroxyurea 150 years after its first synthesis
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2712
_journal_page_last               2716
_journal_paper_doi               10.1039/D3CE00163F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C H4 N2 O2'
_chemical_formula_sum            'C H4 N2 O2'
_chemical_formula_weight         76.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-04-21 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.1970(4)
_cell_length_b                   9.1970(4)
_cell_length_c                   14.6568(7)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.61
_cell_volume                     1239.74(10)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21541
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         2.615
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker, 2006)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       Plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.970
_exptl_transmission_factor_min   0.946
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.6334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                887
_reflns_number_total             911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00163f2.cif
_cod_data_source_block           HU_Form_II
_cod_depositor_comments
'Adding full bibliography for 7246587--7246588.cif.'
_cod_original_cell_volume        1239.74(12)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7246587
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              70019