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_7246588
_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
_chemical_name_common            Hydroxyurea
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-18 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.423(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3422(10)
_cell_length_b                   4.8944(6)
_cell_length_c                   8.7962(10)
_cell_measurement_reflns_used    8663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.47
_cell_measurement_theta_min      2.89
_cell_volume                     303.16(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.971
_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  0.0590
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7731
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.988
_diffrn_reflns_theta_min         2.893
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       Plate
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0779P)^2^+0.8587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                626
_reflns_number_total             641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00163f2.cif
_cod_data_source_block           HU_Form_I
_cod_depositor_comments
'Adding full bibliography for 7246587--7246588.cif.'
_cod_database_code               7246588
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
;
_shelx_res_checksum              89346
_olex2_submission_special_instructions 'No special instructions were received'